ChemSpider 2D Image | N-Methyl-N-nitroso-1-pentanamine | C6H14N2O

N-Methyl-N-nitroso-1-pentanamine

  • Molecular FormulaC6H14N2O
  • Average mass130.188 Da
  • Monoisotopic mass130.110611 Da
  • ChemSpider ID24041

More details:






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

1-Pentanamine, N-methyl-N-nitroso- [ACD/Index Name]
Methylamylnitrosamin [German]
N-Methyl-N-nitroso-1-pentanamin [German] [ACD/IUPAC Name]
N-Methyl-N-nitroso-1-pentanamine [ACD/IUPAC Name]
N-Méthyl-N-nitroso-1-pentanamine [French] [ACD/IUPAC Name]
N-Methyl-N-nitrosopentan-1-amine
13256-07-0 [RN]
1-Methyl-2-oxo-1-pentylhydrazine
AMN
Methylamylnitrosamin
More...

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

BRN 1925624 [DBID]
CCRIS 3059 [DBID]
ZINC04293785 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 213.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 82.6±18.7 °C
Index of Refraction: 1.451
Molar Refractivity: 37.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 36.98
ACD/KOC (pH 5.5): 461.29
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 36.98
ACD/KOC (pH 7.4): 461.29
Polar Surface Area: 33 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 31.1±7.0 dyne/cm
Molar Volume: 139.9±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0874  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6769
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-006  atm-m3/mole
   Group Method:   4.06E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.212E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -3.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2695
   Biowin2 (Non-Linear Model)     :   0.4366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8247  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9475  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3188
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4632
 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):  11.1 Pa (0.0835 mm Hg)
  Log Koa (Koawin est  ): 4.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E-007 
       Octanol/air (Koa) model:  2.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.73E-006 
       Mackay model           :  2.16E-005 
       Octanol/air (Koa) model:  1.61E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0910 E-12 cm3/molecule-sec
      Half-Life =     0.665 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.56E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  463.2
      Log Koc:  2.666 

 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 = 0.321 (BCF = 2.093)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      165.7  hours   (6.904 days)
    Half-Life from Model Lake :       1903  hours   (79.31 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.82            16           1000       
   Water     40.3            360          1000       
   Soil      57.8            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 369 hr




                    

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