ChemSpider 2D Image | 3,5-Difluorobenzotrifluoride | C7H3F5

3,5-Difluorobenzotrifluoride

  • Molecular FormulaC7H3F5
  • Average mass182.091 Da
  • Monoisotopic mass182.015488 Da
  • ChemSpider ID14671177

More details:

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

1,3-Difluor-5-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
1,3-Difluoro-5-(trifluoromethyl)benzene [ACD/IUPAC Name]
1,3-Difluoro-5-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
110499-76-8 [RN]
3,5-Difluorobenzotrifluoride
401-85-4 [RN]
Benzene, 1,3-difluoro-5-(trifluoromethyl)- [ACD/Index Name]
1,3-Difluoro,5-trifluoromethylbenzene
1,3-Difluoro-5-(trifluoromethyl)benzene; α,α,α,3,5-Pentafluorotoluene
1,3-difluoro-5-trifluoromethyl-benzene
More...

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

CCRIS 4693 [DBID]
CCRIS 6892 [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: 95.6±35.0 °C at 760 mmHg
Vapour Pressure: 51.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.1±3.0 kJ/mol
Flash Point: 20.5±12.8 °C
Index of Refraction: 1.391
Molar Refractivity: 31.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.67
ACD/KOC (pH 5.5): 820.47
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.67
ACD/KOC (pH 7.4): 820.47
Polar Surface Area: 0 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 20.3±3.0 dyne/cm
Molar Volume: 131.4±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  98.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  40.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  73.1
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  0.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4795
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4699  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2820
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  5.13E+003 Pa (38.5 mm Hg)
  Log Koa (Koawin est  ): 2.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84E-010 
       Octanol/air (Koa) model:  2.16E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.11E-008 
       Mackay model           :  4.68E-008 
       Octanol/air (Koa) model:  1.73E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4630 E-12 cm3/molecule-sec
      Half-Life =    23.103 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.39E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3097
      Log Koc:  3.491 

 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 = 1.885 (BCF = 76.69)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.0638 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.389  hours
    Half-Life from Model Lake :      128.3  hours   (5.346 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.25  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     5.40  percent
    Total to Air:               90.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       38.2            554          1000       
   Water     44.1            4.32e+003    1000       
   Soil      14.4            8.64e+003    1000       
   Sediment  3.25            3.89e+004    0          
     Persistence Time: 207 hr

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