ChemSpider 2D Image | N-Methyl-N-nitrosourethane | C4H8N2O3

N-Methyl-N-nitrosourethane

  • Molecular FormulaC4H8N2O3
  • Average mass132.118 Da
  • Monoisotopic mass132.053497 Da
  • ChemSpider ID11506

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

210-432-3 [EINECS]
615-53-2 [RN]
Carbamic acid, N-methyl-N-nitroso-, ethyl ester [ACD/Index Name]
Ethyl methyl(nitroso)carbamate [ACD/IUPAC Name]
Ethyl N-Methyl-N-nitrosocarbamate
Ethyl-methyl(nitroso)carbamat [German] [ACD/IUPAC Name]
Méthyl(nitroso)carbamate d'éthyle [French] [ACD/IUPAC Name]
N-Methyl-N-nitrosourethane
N-methyl-N'-oxoethoxycarbohydrazide
4-04-00-03385 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

741GDM4803 [DBID]
AI3-19393 [DBID]
AIDS018951 [DBID]
AIDS-018951 [DBID]
BRN 1763954 [DBID]
CCRIS 471 [DBID]
HSDB 5113 [DBID]
NSC 2860 [DBID]
NSC2860 [DBID]
RCRA waste no. U178 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 140.3±23.0 °C at 760 mmHg
Vapour Pressure: 6.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.8±3.0 kJ/mol
Flash Point: 38.6±22.6 °C
Index of Refraction: 1.463
Molar Refractivity: 30.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 48.56
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.59
ACD/KOC (pH 7.4): 48.56
Polar Surface Area: 59 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 111.5±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0694  (Mean VP of Antoine & Grain methods)
    VP  (exp database):  1.18E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8209
       log Kow used: 1.22 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.7e+004 mg/L (25 deg C)
        Exper. Ref:  MIRVISH,SS ET AL. (1976)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41128 mg/L
    Wat Sol (Exper. database match) =  37000.00
       Exper. Ref:  MIRVISH,SS ET AL. (1976)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.54E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.470E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -3.645  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6846
   Biowin2 (Non-Linear Model)     :   0.7563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9072  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3693
   Biowin6 (MITI Non-Linear Model):   0.3057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  157 Pa (1.18 mm Hg)
  Log Koa (Koawin est  ): 4.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-008 
       Octanol/air (Koa) model:  1.8E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-007 
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  1.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9153 E-12 cm3/molecule-sec
      Half-Life =     1.808 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.11E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.19
      Log Koc:  1.718 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.244E-009  L/mol-sec
  Kb Half-Life at pH 8: 1.766E+007  years  
  Kb Half-Life at pH 7: 1.766E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.238 (BCF = 1.732)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      122.6  hours   (5.11 days)
    Half-Life from Model Lake :       1434  hours   (59.77 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.74            43.4         1000       
   Water     40.9            360          1000       
   Soil      55.3            720          1000       
   Sediment  0.0865          3.24e+003    0          
     Persistence Time: 371 hr

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