ChemSpider 2D Image | Methylpropylnitrosamine | C4H10N2O

Methylpropylnitrosamine

  • Molecular FormulaC4H10N2O
  • Average mass102.135 Da
  • Monoisotopic mass102.079315 Da
  • ChemSpider ID12957

More details:






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

1-Propanamine, N-methyl-N-nitroso- [ACD/Index Name]
924-46-9 [RN]
Methylpropylnitrosamine
N-Methyl-N-nitroso-1-propanamin [German] [ACD/IUPAC Name]
N-Methyl-N-nitroso-1-propanamine [ACD/IUPAC Name]
N-Méthyl-N-nitroso-1-propanamine [French] [ACD/IUPAC Name]
N-methyl-N-nitrosopropan-1-amine
15FH0L90LH
1-Methyl-2-oxo-1-propylhydrazine
methyl(nitroso)propylamine
More...

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

BRN 1745070 [DBID]
CCRIS 406 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      877 (estimated with error: 83) NIST Spectra mainlib_249041, replib_25544
    • Retention Index (Normal Alkane):

      887 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 924469; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      1457.1 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 10 m; Column type: Packed; Heat rate: 5 K/min; Start T: 100 C; End T: 185 C; Start time: 5 min; CAS no: 924469; Active phase: Carbowax 20M-TPA; Carrier gas: He; Substrate: Supelcoport (100-120 mesh); Data type: Normal alkane RI; Authors: Pensabene, J.W.; Fiddler, W.; Dooley, C.J.; Doerr, R.C.; Wasserman, A.E., Spectral and gas chromatographic characteristics of some N-Nitrosamines, J. Agric. Food Chem., 20(2), 1972, 274-277.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 173.9±9.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 59.0±18.7 °C
Index of Refraction: 1.442
Molar Refractivity: 28.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 44.07
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.39
ACD/KOC (pH 7.4): 44.07
Polar Surface Area: 33 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 30.8±7.0 dyne/cm
Molar Volume: 107.5±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) =  0.34
    Log Kow (Exper. database match) =  0.56
       Exper. Ref:  Vera,A et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.562  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.832e+004
       log Kow used: 0.56 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1123e+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 :   3.63E-006  atm-m3/mole
   Group Method:   2.03E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.971E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (exp database)
  Log Kaw used:  -3.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1744
   Biowin2 (Non-Linear Model)     :   0.1544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5883  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3034
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  68.8 Pa (0.516 mm Hg)
  Log Koa (Koawin est  ): 4.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36E-008 
       Octanol/air (Koa) model:  6.01E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-006 
       Mackay model           :  3.49E-006 
       Octanol/air (Koa) model:  4.81E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2649 E-12 cm3/molecule-sec
      Half-Life =     0.806 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.53E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.2
      Log Koc:  2.134 

 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: 0.56 (expkow database)

 Volatilization from Water:
    Henry LC:  2.03E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      292.5  hours   (12.19 days)
    Half-Life from Model Lake :       3276  hours   (136.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.41            19.4         1000       
   Water     52.3            900          1000       
   Soil      46.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 572 hr




                    

Click to predict properties on the Chemicalize site






Advertisement