ChemSpider 2D Image | 2-Methyl-N-(nitrosomethyl)-1-butanamine | C6H14N2O

2-Methyl-N-(nitrosomethyl)-1-butanamine

  • Molecular FormulaC6H14N2O
  • Average mass130.188 Da
  • Monoisotopic mass130.110611 Da
  • ChemSpider ID20087621

More details:






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

1-Butanamine, 2-methyl-N-(nitrosomethyl)- [ACD/Index Name]
2-Methyl-N-(nitrosomethyl)-1-butanamin [German] [ACD/IUPAC Name]
2-Methyl-N-(nitrosomethyl)-1-butanamine [ACD/IUPAC Name]
2-Méthyl-N-(nitrosométhyl)-1-butanamine [French] [ACD/IUPAC Name]
2-Methyl-N-(nitrosomethyl)butan-1-amine
121432-33-5 [RN]
130787-81-4 [RN]
N-nitrosomethyl(2-methylbutyl)amine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 144.5±23.0 °C at 760 mmHg
Vapour Pressure: 5.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.2±3.0 kJ/mol
Flash Point: 41.2±22.6 °C
Index of Refraction: 1.462
Molar Refractivity: 36.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.24
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.82
ACD/KOC (pH 7.4): 120.37
Polar Surface Area: 41 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 31.1±7.0 dyne/cm
Molar Volume: 133.8±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.595e+004
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.046E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -2.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8394
   Biowin2 (Non-Linear Model)     :   0.9064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9359  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4565
   Biowin6 (MITI Non-Linear Model):   0.4281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7663
 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):  1.01E+003 Pa (7.54 mm Hg)
  Log Koa (Koawin est  ): 4.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E-009 
       Octanol/air (Koa) model:  4.08E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-007 
       Mackay model           :  2.39E-007 
       Octanol/air (Koa) model:  3.27E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.8841 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.73E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  348
      Log Koc:  2.542 

 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 = 0.480 (BCF = 3.019)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.58  hours
    Half-Life from Model Lake :      254.7  hours   (10.61 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                2.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.335           1.62         1000       
   Water     39              360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0941          3.24e+003    0          
     Persistence Time: 313 hr




                    

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