Chemical Properties of Mecarbam (CAS 2595-54-2)

InChI

InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3

InChI Key

KLGMSAOQDHLCOS-UHFFFAOYSA-N

Formula

SMILES

CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC

Molecular Weight¹

329.37

CAS

2595-54-2

Other Names

7-Oxa-5-thia-2-aza-6-phosphanonanoic acid, 6-ethoxy-2-methyl-3-oxo-, ethyl ester, 6-sulfide
Afos
Carbamic acid, (mercaptoacetyl)methyl-, ethyl ester, O,O-diethyl phosphorodithioate
Carbamic acid, (mercaptoacetyl)methyl-, ethyl ester, S-ester with O,O-diethyl phosphorodithioate
Carbamic acid, (mercaptoacetyl)methyl-, ethyl ester, S-ester with O,O-diethyl phosphorodithioic acid
Criotox
Dithiophosphate de O,O-diethyle et de S-N-methyl N-carboethoxy carbamoylmethyle
MC 474
MS 1053
MS 1143
Marfotoks
Mecarbame
Mercarbam
Muratox
Murfotox
Murphotox
Murutox
N-Ethoxycarbonyl-N-methylcarbamoylmethyl O,O-diethyl phosphorodithioate
O,O-Diaethyl-S-(3-methyl-2,4-dioxo-5-oxa-3-aza-heptyl)-dithiophosphat
O,O-Diethyl S-(N-ethoxycarbonyl-N-methylcarbamoylmethyl) phosphorodithioate
O,O-Diethyl S-(N-ethoxycarbonyl-N-methylcarbamoylmethyl) phosphorothiolothionate
O,O-Diethyl S-(N-methyl-N-carboethoxycarbamoylmethyl) dithiophosphate
O,O-Diethyl-S-(3-methyl-2,4-dioxo-5-oxa-3-aza-heptyl)-dithiofosfaat
O,O-Dietil-S-(N-etossi-carbonil-N-metil-carbamoil-metil)-ditiofosfato
P 474
Pennsalt TD 72
Pestan
Phosphorodithioic acid, O,O-diethyl ester, S-ester with ethyl (mercaptoacetyl)methylcarbamate
S-((Ethoxycarbonyl)methylcarbamoyl)methyl O,O-diethyl phosphorodithioate
S-(N-Ethoxycarbonyl-N-methylcarbamoylmethyl) O,O-diethyl phosphorodithioate
S-(N-Ethoxycarbonyl-N-methylcarbamoylmethyl)-diethyl phosphorodithioate
TD 72

ω : Acentric Factor.
Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
IE : Ionization energy (eV).
log₁₀WS : Log10 of Water solubility in mol/l.
logP_oct/wat : Octanol/Water partition coefficient.
McVol : McGowan's characteristic volume (ml/mol).
P_c : Critical Pressure (kPa).
I_np : Non-polar retention indices.
T_boil : Normal Boiling Point Temperature (K).
T_c : Critical Temperature (K).
T_fus : Normal melting (fusion) point (K).
V_c : Critical Volume (m³/kmol).
¹: Molecular weight from the IUPAC atomic weights tables.

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Physical Properties

Property	Value	Unit	Source
ω	0.6682		Relay (1.0) Calculated Property
Δ_fG°	-401.43	kJ/mol	Relay (1.0-beta) Calculated Property
Δ_fH°_gas	-944.05	kJ/mol	Relay (1.0) Calculated Property
Δ_vapH°	83.64	kJ/mol	Relay (1.0) Calculated Property
IE	8.60	eV	Relay (1.0) Calculated Property
log₁₀WS	[-2.52; -2.52]
log₁₀WS	-2.52		Aq. Solubility Prediction
log₁₀WS	-2.52		Estimated Solubility
logP_oct/wat	2.632		Crippen Calculated Property
McVol	235.650	ml/mol	McGowan Calculated Property
P_c	1790.18	kPa	Relay (1.0-beta) Calculated Property
I_np	[2010.00; 2052.00]
I_np	2052.00		NIST
I_np	2044.00		NIST
I_np	2010.00		NIST
I_np	2030.00		NIST
I_np	2020.00		NIST
I_np	2052.00		NIST
I_np	2044.00		NIST
T_boil	624.23	K	Relay (1.0) Calculated Property
T_c	799.62	K	Relay (1.0) Calculated Property
T_fus	281.55	K	Relay (1.0) Calculated Property
V_c	0.849	m³/kmol	Relay (1.0) Calculated Property

Similar Compounds

Phosphorodithioic acid, O,O-dipropyl S-(2-pipecolinocarbonylmethyl) ester.

Prothoate.

(-)-Bunolol methoxime, PFB-TMS.

Levophacetoperane.

QUINIDINE, AC.

QUINIDINE, M(N-OXIDE), AC.

Mirtazapine-M (nor-HO-methoxy-) 2AC.

amikacin.

Octaethyl-porphyrin, Si-(OTBDMS)2-derivative.

Mirtazapine-M (nor-HO-) 2AC.

N-Acetylnornarcotine.

Quinapril Me.

Glyceofuran, TMS.

Mirtazapine-M (HO-) AC.

3-Amino-1-propanol, ferrocenylboronate.

Find more compounds similar to Mecarbam.

Sources

Cheméo Relay (1.0)
Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
Crippen Method
Aqueous Solubility Prediction Method
Estimated Solubility Method
McGowan Method
NIST Webbook

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