ChemSpider 2D Image | NHI | C6H12N2O

NHI

  • Molecular FormulaC6H12N2O
  • Average mass128.172 Da
  • Monoisotopic mass128.094955 Da
  • ChemSpider ID13024

More details:






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

N-Nitrosohexamethylenimine
1H-Azepine, hexahydro-1-nitroso- [ACD/Index Name]
1-Nitrosoazepan [German] [ACD/IUPAC Name]
1-Nitrosoazepane [ACD/IUPAC Name]
1-Nitrosoazépane [French] [ACD/IUPAC Name]
213-258-6 [EINECS]
932-83-2 [RN]
CM3325000
Hexahydro-1-nitrosoazepine
MFCD00467141
More...

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

BRN 1237798 [DBID]
CCRIS 468 [DBID]
N5154_SIGMA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 247.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 103.2±18.7 °C
Index of Refraction: 1.540
Molar Refractivity: 35.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.75
ACD/KOC (pH 5.5): 71.81
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.75
ACD/KOC (pH 7.4): 71.81
Polar Surface Area: 33 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 113.1±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) =  1.21
    Log Kow (Exper. database match) =  0.92
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0451  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.531e+004
       log Kow used: 0.92 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.28e+004 mg/L (24 deg C)
        Exper. Ref:  MIRVISH,SS ET AL (1976)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75233 mg/L
    Wat Sol (Exper. database match) =  12800.00
       Exper. Ref:  MIRVISH,SS ET AL (1976)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-006  atm-m3/mole
   Group Method:   3.97E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.968E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (exp database)
  Log Kaw used:  -3.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1620
   Biowin2 (Non-Linear Model)     :   0.1120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5308  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6813  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2446
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1160
 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):  5.88 Pa (0.0441 mm Hg)
  Log Koa (Koawin est  ): 4.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E-007 
       Octanol/air (Koa) model:  1.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.84E-005 
       Mackay model           :  4.08E-005 
       Octanol/air (Koa) model:  1.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0202 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  539
      Log Koc:  2.732 

 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: 0.92 (expkow database)

 Volatilization from Water:
    Henry LC:  3.97E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1671  hours   (69.62 days)
    Half-Life from Model Lake : 1.832E+004  hours   (763.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.667           9.5          1000       
   Water     49.3            900          1000       
   Soil      50              1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 618 hr




                    

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