ChemSpider 2D Image | N-NITROSO-N-METHYLHEXYLAMINE | C7H16N2O

N-NITROSO-N-METHYLHEXYLAMINE

  • Molecular FormulaC7H16N2O
  • Average mass144.215 Da
  • Monoisotopic mass144.126266 Da
  • ChemSpider ID31576

More details:

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

1-Hexanamine, N-methyl-N-nitroso- [ACD/Index Name]
28538-70-7 [RN]
N-Methyl-N-nitroso-1-hexanamin [German] [ACD/IUPAC Name]
N-Methyl-N-nitroso-1-hexanamine [ACD/IUPAC Name]
N-Méthyl-N-nitroso-1-hexanamine [French] [ACD/IUPAC Name]
N-NITROSO-N-METHYLHEXYLAMINE
HEXYL(METHYL)NITROSOAMINE
Hexylamine, N-methyl-N-nitroso-
MFCD01723093
nitrosomethyl-N-hexylamine
More...

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

4VTR512J6G [DBID]
BRN 2429386 [DBID]
CCRIS 3060 [DBID]
UNII:4VTR512J6G [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 232.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 94.1±18.7 °C
Index of Refraction: 1.454
Molar Refractivity: 42.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.77
ACD/KOC (pH 5.5): 806.91
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.77
ACD/KOC (pH 7.4): 806.91
Polar Surface Area: 33 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 31.3±7.0 dyne/cm
Molar Volume: 156.1±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0357  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2257
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3845.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-006  atm-m3/mole
   Group Method:   5.73E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.002E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -3.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2628
   Biowin2 (Non-Linear Model)     :   0.3884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7937  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9272  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3265
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4892
 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):  4.69 Pa (0.0352 mm Hg)
  Log Koa (Koawin est  ): 5.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E-007 
       Octanol/air (Koa) model:  4.68E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.31E-005 
       Mackay model           :  5.11E-005 
       Octanol/air (Koa) model:  3.74E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5041 E-12 cm3/molecule-sec
      Half-Life =     0.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  854.4
      Log Koc:  2.932 

 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 = 0.699 (BCF = 5)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      123.9  hours   (5.164 days)
    Half-Life from Model Lake :       1453  hours   (60.53 days)

 Removal In Wastewater Treatment:
    Total removal:               2.43  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.55            14.7         1000       
   Water     33.9            360          1000       
   Soil      64.5            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 400 hr

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