ChemSpider 2D Image | (2,4,6-Trifluorophenyl)acetonitrile | C8H4F3N

(2,4,6-Trifluorophenyl)acetonitrile

  • Molecular FormulaC8H4F3N
  • Average mass171.119 Da
  • Monoisotopic mass171.029587 Da
  • ChemSpider ID2058224

More details:

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

(2,4,6-Trifluorophenyl)acetonitrile [ACD/IUPAC Name]
(2,4,6-Trifluorophényl)acétonitrile [French] [ACD/IUPAC Name]
(2,4,6-Trifluorphenyl)acetonitril [German] [ACD/IUPAC Name]
2,4,6-Trifluorobenzeneacetonitrile
2,4,6-Trifluorobenzyl cyanide
2,4,6-TRIFLUOROPHENYLACETONITRILE
21328600 [Beilstein]
220227-80-5 [RN]
Benzeneacetonitrile, 2,4,6-trifluoro- [ACD/Index Name]
NC1R BF DF FF [WLN]
More...

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

CCRIS 4693 [DBID]
MFCD00061221 [DBID]
ZINC04290232 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-36/37/38 Alfa Aesar B20171
      6.1 Alfa Aesar B20171
      9-23-26-36/37 Alfa Aesar B20171
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar B20171
      H302-H312-H332-H315-H319-H335 Alfa Aesar B20171
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20171
      Warning Alfa Aesar B20171

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

Density: 1.3±0.1 g/cm3
Boiling Point: 202.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 76.0±25.9 °C
Index of Refraction: 1.469
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.77
ACD/KOC (pH 5.5): 326.03
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.77
ACD/KOC (pH 7.4): 326.03
Polar Surface Area: 24 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 128.3±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.142  (Modified Grain method)
    Subcooled liquid VP: 0.143 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):  468.7
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.822E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -3.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4569
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5178  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2876
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6379
 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):  19.1 Pa (0.143 mm Hg)
  Log Koa (Koawin est  ): 5.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-007 
       Octanol/air (Koa) model:  2.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-006 
       Mackay model           :  1.26E-005 
       Octanol/air (Koa) model:  1.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4455 E-12 cm3/molecule-sec
      Half-Life =     4.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  801.4
      Log Koc:  2.904 

 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 = 0.966 (BCF = 9.245)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      196.7  hours   (8.196 days)
    Half-Life from Model Lake :       2256  hours   (93.99 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.26            105          1000       
   Water     25              4.32e+003    1000       
   Soil      73.6            8.64e+003    1000       
   Sediment  0.126           3.89e+004    0          
     Persistence Time: 1.79e+003 hr

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