ChemSpider 2D Image | N-NITROSOMETHYLVINYLAMINE | C3H6N2O

N-NITROSOMETHYLVINYLAMINE

  • Molecular FormulaC3H6N2O
  • Average mass86.092 Da
  • Monoisotopic mass86.048012 Da
  • ChemSpider ID19475

More details:

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

4549-40-0 [RN]
Ethenamine, N-methyl-N-nitroso- [ACD/Index Name]
Methylvinylnitrosamin [German]
N-Methyl-N-nitrosoethenamin [German] [ACD/IUPAC Name]
N-Methyl-N-nitrosoethenamine [ACD/IUPAC Name]
N-Méthyl-N-nitrosoéthénamine [French] [ACD/IUPAC Name]
N-Methyl-N-nitrosoethenylamine
N-NITROSOMETHYLVINYLAMINE
N-nitroso-N-methylvinylamine
1-Methyl-2-oxo-1-vinylhydrazine
More...

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

4F13H2637M [DBID]
BRN 2070750 [DBID]
CCRIS 472 [DBID]
HSDB 5110 [DBID]
NSC 137906 [DBID]
NSC137906 [DBID]
RCRA waste no. P084 [DBID]
RCRA waste number P084 [DBID]
UNII:4F13H2637M [DBID]
UNII-4F13H2637M [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 151.6±13.0 °C at 760 mmHg
Vapour Pressure: 3.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.8±3.0 kJ/mol
Flash Point: 45.5±19.8 °C
Index of Refraction: 1.436
Molar Refractivity: 23.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.32
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.32
Polar Surface Area: 33 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 30.7±7.0 dyne/cm
Molar Volume: 91.2±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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  47-48 @ 30 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.222e+005
       log Kow used: -0.28 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3e+004 mg/L ( deg C)
        Exper. Ref:  IARC (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3407e+005 mg/L
    Wat Sol (Exper. database match) =  30000.00
       Exper. Ref:  IARC (1978)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.004E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -3.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1821
   Biowin2 (Non-Linear Model)     :   0.1866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2705
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5359
 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):  191 Pa (1.43 mm Hg)
  Log Koa (Koawin est  ): 3.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-008 
       Octanol/air (Koa) model:  8.75E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-007 
       Mackay model           :  1.26E-006 
       Octanol/air (Koa) model:  7E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0448 E-12 cm3/molecule-sec
      Half-Life =     0.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.530 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.14E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.83
      Log Koc:  1.868 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      151.8  hours   (6.327 days)
    Half-Life from Model Lake :       1734  hours   (72.26 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            13.7         1000       
   Water     54.5            900          1000       
   Soil      44.2            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 541 hr

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