ChemSpider 2D Image | methyl-2-oxopropylnitrosamine | C4H8N2O2

methyl-2-oxopropylnitrosamine

  • Molecular FormulaC4H8N2O2
  • Average mass116.118 Da
  • Monoisotopic mass116.058578 Da
  • ChemSpider ID94678

More details:






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

1-(Methylnitrosoamino)-2-propanone
1-[Methyl(nitroso)amino]aceton [German] [ACD/IUPAC Name]
1-[Methyl(nitroso)amino]acetone [ACD/IUPAC Name]
1-[Méthyl(nitroso)amino]acétone [French] [ACD/IUPAC Name]
2-Propanone, 1-(methylnitrosoamino)- [ACD/Index Name]
55984-51-5 [RN]
methyl-2-oxopropylnitrosamine
(2-Oxopropyl)methylnitrosamine
1-[methyl(nitroso)amino]propan-2-one
2-Propanone, 1-(methylnitrosoamino)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1925115 [DBID]
CCRIS 2016 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 241.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 99.6±22.6 °C
Index of Refraction: 1.471
Molar Refractivity: 29.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.87
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.84
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.84
Polar Surface Area: 50 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 37.1±7.0 dyne/cm
Molar Volume: 104.9±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) =  -0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0912  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.041e+005
       log Kow used: -0.34 (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 :   2.76E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.827E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (KowWin est)
  Log Kaw used:  -5.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1746
   Biowin2 (Non-Linear Model)     :   0.0869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5349  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3301
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3110
 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):  11.6 Pa (0.087 mm Hg)
  Log Koa (Koawin est  ): 5.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E-007 
       Octanol/air (Koa) model:  9.95E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.34E-006 
       Mackay model           :  2.07E-005 
       Octanol/air (Koa) model:  7.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8815 E-12 cm3/molecule-sec
      Half-Life =     1.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.9
      Log Koc:  1.076 

 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: -0.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.286E+004  hours   (952.5 days)
    Half-Life from Model Lake : 2.495E+005  hours   (1.039E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.335           32.6         1000       
   Water     47.5            900          1000       
   Soil      52.1            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 872 hr




                    

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