ChemSpider 2D Image | N-Nitrosodiisobutylamine | C8H18N2O

N-Nitrosodiisobutylamine

  • Molecular FormulaC8H18N2O
  • Average mass158.241 Da
  • Monoisotopic mass158.141907 Da
  • ChemSpider ID13229

More details:






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

1-Propanamine, 2-methyl-N- (2-methylpropyl)-N-nitroso-
1-Propanamine, 2-methyl-N-(2-methylpropyl)-N-nitroso- [ACD/Index Name]
213-644-4 [EINECS]
2-methyl-N-(2-methylpropyl)-N-nitrosopropan-1-amine
997-95-5 [RN]
N-Isobutyl-2-methyl-N-nitroso-1-propanamin [German] [ACD/IUPAC Name]
N-Isobutyl-2-methyl-N-nitroso-1-propanamine [ACD/IUPAC Name]
N-Isobutyl-2-méthyl-N-nitroso-1-propanamine [French] [ACD/IUPAC Name]
N-Isobutyl-2-methyl-N-nitrosopropan-1-amine
N-Nitrosodiisobutylamine
More...

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

0T0982G912 [DBID]
BRN 1760696 [DBID]
NSC 134 [DBID]
NSC134 [DBID]
UNII:0T0982G912 [DBID]
UNII-0T0982G912 [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: 237.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 97.5±18.7 °C
Index of Refraction: 1.458
Molar Refractivity: 46.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.32
ACD/KOC (pH 5.5): 418.88
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.32
ACD/KOC (pH 7.4): 418.88
Polar Surface Area: 33 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 28.1±7.0 dyne/cm
Molar Volume: 170.5±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) =  2.16
    Log Kow (Exper. database match) =  2.34
       Exper. Ref:  Vera,A et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0428  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  699.8
       log Kow used: 2.34 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3441.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-005  atm-m3/mole
   Group Method:   9.96E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.274E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (exp database)
  Log Kaw used:  -3.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1477
   Biowin2 (Non-Linear Model)     :   0.0761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0360
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2381
 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):  5.59 Pa (0.0419 mm Hg)
  Log Koa (Koawin est  ): 5.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-007 
       Octanol/air (Koa) model:  1.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.94E-005 
       Mackay model           :  4.3E-005 
       Octanol/air (Koa) model:  9.29E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8096 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1160
      Log Koc:  3.064 

 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 = 1.102 (BCF = 12.64)
       log Kow used: 2.34 (expkow database)

 Volatilization from Water:
    Henry LC:  9.96E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      75.23  hours   (3.135 days)
    Half-Life from Model Lake :      926.2  hours   (38.59 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  percent
    Total to Air:                0.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.529           9.58         1000       
   Water     25              900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.155           8.1e+003     0          
     Persistence Time: 859 hr




                    

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