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Search term: 136514-17-5 (Found by approved synonym)

ChemSpider 2D Image | 2,3,6-Trifluorobenzonitrile | C7H2F3N

2,3,6-Trifluorobenzonitrile

  • Molecular FormulaC7H2F3N
  • Average mass157.093 Da
  • Monoisotopic mass157.013931 Da
  • ChemSpider ID128455

More details:






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

136514-17-5 [RN]
2,3,6-Trifluorbenzonitril [German] [ACD/IUPAC Name]
2,3,6-Trifluorobenzonitrile [ACD/IUPAC Name]
2,3,6-Trifluorobenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2,3,6-trifluoro- [ACD/Index Name]
NCR BF CF FF [WLN]
'136514-17-5
2,3,6-Trifluorobenzenecarbonitrile
2,3,6-Trifluorobenzonitrile (en)
More...

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

MFCD00012287 [DBID] [MDL number]
310883_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00155264 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 173.1±35.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 78.9±0.0 °C
Index of Refraction: 1.464
Molar Refractivity: 31.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.73
ACD/KOC (pH 5.5): 238.63
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.73
ACD/KOC (pH 7.4): 238.63
Polar Surface Area: 24 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 33.2±5.0 dyne/cm
Molar Volume: 114.6±5.0 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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  568.8
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  521.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.27E-005  atm-m3/mole
   Group Method:   9.96E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.034E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -2.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4502
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5488  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3850
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  135 Pa (1.01 mm Hg)
  Log Koa (Koawin est  ): 4.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-008 
       Octanol/air (Koa) model:  1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-007 
       Mackay model           :  1.78E-006 
       Octanol/air (Koa) model:  8.02E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1823 E-12 cm3/molecule-sec
      Half-Life =    58.660 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.6
      Log Koc:  2.647 

 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 = 0.949 (BCF = 8.886)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.000996 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.016  hours
    Half-Life from Model Lake :      127.1  hours   (5.295 days)

 Removal In Wastewater Treatment:
    Total removal:              30.98  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:               29.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       25.5            1.41e+003    1000       
   Water     35.5            4.32e+003    1000       
   Soil      38.8            8.64e+003    1000       
   Sediment  0.174           3.89e+004    0          
     Persistence Time: 320 hr




                    

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