ChemSpider 2D Image | N-Nitrosomethanamine | CH4N2O

N-Nitrosomethanamine

  • Molecular FormulaCH4N2O
  • Average mass60.055 Da
  • Monoisotopic mass60.032364 Da
  • ChemSpider ID97182

More details:






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

62132-81-4 [RN]
64768-29-2 [RN]
Methanamine, N-nitroso- [ACD/Index Name]
N-Nitrosomethanamin [German] [ACD/IUPAC Name]
N-Nitrosomethanamine [ACD/IUPAC Name]
N-Nitrosométhanamine [French] [ACD/IUPAC Name]
N-NITROSOMETHYLAMINE
hmdb
InChI=1S/CH4N2O/c1-2-3-4/h1H3,(H,2,4)
METHANAMINE,N-NITROSO-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

638YVT1BYD [DBID]
P00LQ86UFN [DBID]
UNII:638YVT1BYD [DBID]
UNII-638YVT1BYD [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 23.6±23.0 °C at 760 mmHg
Vapour Pressure: 800.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.0±3.0 kJ/mol
Flash Point: -31.9±22.6 °C
Index of Refraction: 1.434
Molar Refractivity: 13.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.12
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.98
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.98
Polar Surface Area: 41 Å2
Polarizability: 5.5±0.5 10-24cm3
Surface Tension: 35.8±7.0 dyne/cm
Molar Volume: 53.4±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) =  -0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  25.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  734  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.296e+005
       log Kow used: -0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.950E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.85  (KowWin est)
  Log Kaw used:  -4.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1945
   Biowin2 (Non-Linear Model)     :   0.2492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6813  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7796  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3294
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  9.79E+004 Pa (734 mm Hg)
  Log Koa (Koawin est  ): 3.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-011 
       Octanol/air (Koa) model:  9.06E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-009 
       Mackay model           :  2.45E-009 
       Octanol/air (Koa) model:  7.25E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.2648 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.78E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.9
      Log Koc:  1.517 

 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: -0.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        485  hours   (20.21 days)
    Half-Life from Model Lake :       5356  hours   (223.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.368           3.99         1000       
   Water     55              900          1000       
   Soil      44.5            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 549 hr




                    

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