ChemSpider 2D Image | 2-Nitrobenzotrifluoride | C7H4F3NO2

2-Nitrobenzotrifluoride

  • Molecular FormulaC7H4F3NO2
  • Average mass191.107 Da
  • Monoisotopic mass191.019409 Da
  • ChemSpider ID9412

More details:

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

1-Nitro-2-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
1-Nitro-2-(trifluoromethyl)benzene [ACD/IUPAC Name]
1-Nitro-2-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
206-855-8 [EINECS]
2-Nitrobenzotrifluoride
2-Nitro-α,α,α-trifluorotoluene
384-22-5 [RN]
Benzene, 1-nitro-2-(trifluoromethyl)- [ACD/Index Name]
α,α,α-Trifluoronitrotoluene
[384-22-5] [RN]
More...

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

OVB3L8GIVJ [DBID]
CCRIS 2813 [DBID]
HSDB 4260 [DBID]
UNII:OVB3L8GIVJ [DBID]
UNII-OVB3L8GIVJ [DBID]
ZINC02040689 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 217.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 95.6±0.0 °C
Index of Refraction: 1.473
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.49
ACD/KOC (pH 5.5): 671.55
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.49
ACD/KOC (pH 7.4): 671.55
Polar Surface Area: 46 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 134.8±3.0 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) =  2.77
    Log Kow (Exper. database match) =  2.58
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.122  (Modified Grain method)
    MP  (exp database):  32.5 deg C
    BP  (exp database):  217 deg C
    Subcooled liquid VP: 0.142 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):  123.8
       log Kow used: 2.58 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.547 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.478E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (exp database)
  Log Kaw used:  -2.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1689
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0943  (months      )
   Biowin4 (Primary Survey Model) :   3.1892  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0410
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2403
 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):  18.9 Pa (0.142 mm Hg)
  Log Koa (Koawin est  ): 4.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-007 
       Octanol/air (Koa) model:  1.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-006 
       Mackay model           :  1.27E-005 
       Octanol/air (Koa) model:  9.86E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0369 E-12 cm3/molecule-sec
      Half-Life =   290.042 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1390
      Log Koc:  3.143 

 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 = 1.287 (BCF = 19.35)
       log Kow used: 2.58 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000185 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.786  hours
    Half-Life from Model Lake :        179  hours   (7.46 days)

 Removal In Wastewater Treatment:
    Total removal:              11.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.06  percent
    Total to Air:                8.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.86            6.96e+003    1000       
   Water     17.3            1.44e+003    1000       
   Soil      75.6            2.88e+003    1000       
   Sediment  0.173           1.3e+004     0          
     Persistence Time: 884 hr

Click to predict properties on the Chemicalize site


Advertisement