ChemSpider 2D Image | Methyl methylnitrosocarbamate | C3H6N2O3

Methyl methylnitrosocarbamate

  • Molecular FormulaC3H6N2O3
  • Average mass118.091 Da
  • Monoisotopic mass118.037842 Da
  • ChemSpider ID74381

More details:






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

Carbamic acid, methylnitroso-, methyl ester
Carbamic acid, N-methyl-N-nitroso-, methyl ester [ACD/Index Name]
Methyl methyl(nitroso)carbamate [ACD/IUPAC Name]
Methyl methylnitrosocarbamate
Methyl N-methyl-N-nitrosocarbamate
Méthyl(nitroso)carbamate de méthyle [French] [ACD/IUPAC Name]
Methyl-methyl(nitroso)carbamat [German] [ACD/IUPAC Name]
10165-17-0 [RN]
CARBAMIC ACID METHYLNITROSO-,METHYL ESTER
FC6540500
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 115.4±23.0 °C at 760 mmHg
Vapour Pressure: 19.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 23.6±22.6 °C
Index of Refraction: 1.460
Molar Refractivity: 26.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.93
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.93
Polar Surface Area: 59 Å2
Polarizability: 10.3±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 95.3±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.173  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.438e+004
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.266e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -6.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9382  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3616
   Biowin6 (MITI Non-Linear Model):   0.3005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  21.6 Pa (0.162 mm Hg)
  Log Koa (Koawin est  ): 7.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-007 
       Octanol/air (Koa) model:  3.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.02E-006 
       Mackay model           :  1.11E-005 
       Octanol/air (Koa) model:  0.000241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9176 E-12 cm3/molecule-sec
      Half-Life =     5.578 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.3
      Log Koc:  1.452 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.946E+004  hours   (2478 days)
    Half-Life from Model Lake : 6.488E+005  hours   (2.703E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.237           134          1000       
   Water     36.7            360          1000       
   Soil      63              720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 583 hr




                    

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