ChemSpider 2D Image | N-nitroso-bis(4,4,4-trifluorobutyl)amine | C8H12F6N2O

N-nitroso-bis(4,4,4-trifluorobutyl)amine

  • Molecular FormulaC8H12F6N2O
  • Average mass266.184 Da
  • Monoisotopic mass266.085388 Da
  • ChemSpider ID49658

More details:

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

N-Nitrosobis (4,4,4-trifluorobutyl) amine
1-Butanamine, 4,4,4-trifluoro-N-nitroso-N-(4,4,4-trifluorobutyl)- [ACD/Index Name]
4,4,4-Trifluor-N-nitroso-N-(4,4,4-trifluorbutyl)-1-butanamin [German] [ACD/IUPAC Name]
4,4,4-Trifluoro-N-nitroso-N-(4,4,4-trifluorobutyl)-1-butanamine [ACD/IUPAC Name]
4,4,4-Trifluoro-N-nitroso-N-(4,4,4-trifluorobutyl)-1-butanamine [French] [ACD/IUPAC Name]
83335-32-4 [RN]
N-nitroso-bis(4,4,4-trifluorobutyl)amine
4,4,4,4',4',4'-Hexafluoro-N-nitrosodibutylamine
4,4,4-trifluoro-N-nitroso-N-(4,4,4-trifluorobutyl)butan-1-amine
Dibutylamine, 4,4,4,4',4',4'-hexafluoro-N-nitroso-
More...

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

CCRIS 461 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 240.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 99.4±27.3 °C
Index of Refraction: 1.386
Molar Refractivity: 47.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.93
ACD/KOC (pH 5.5): 604.30
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.93
ACD/KOC (pH 7.4): 604.30
Polar Surface Area: 33 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 25.2±7.0 dyne/cm
Molar Volume: 202.4±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0496  (Modified Grain method)
    Subcooled liquid VP: 0.05 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  40.02
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-004  atm-m3/mole
   Group Method:   3.97E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.341E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -1.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9445
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1999  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1165
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9920
 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):  6.67 Pa (0.05 mm Hg)
  Log Koa (Koawin est  ): 4.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E-007 
       Octanol/air (Koa) model:  1.19E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-005 
       Mackay model           :  3.6E-005 
       Octanol/air (Koa) model:  9.49E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3573 E-12 cm3/molecule-sec
      Half-Life =     0.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.734E+004
      Log Koc:  4.437 

 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 = 1.717 (BCF = 52.16)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      25.73  hours   (1.072 days)
    Half-Life from Model Lake :      417.5  hours   (17.39 days)

 Removal In Wastewater Treatment:
    Total removal:               8.98  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.86  percent
    Total to Air:                1.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.191           10.5         1000       
   Water     8.01            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  0.325           3.89e+004    0          
     Persistence Time: 3.21e+003 hr

Click to predict properties on the Chemicalize site


Advertisement