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Search term: 75279-55-9 (Found by approved synonym)
ChemSpider 2D Image | 2-Chloro-6-fluorobenzyl cyanide | C8H5ClFN

2-Chloro-6-fluorobenzyl cyanide

  • Molecular FormulaC8H5ClFN
  • Average mass169.583 Da
  • Monoisotopic mass169.009460 Da
  • ChemSpider ID110169

More details:

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

(2-Chlor-6-fluorphenyl)acetonitril [German] [ACD/IUPAC Name]
(2-Chloro-6-fluorophenyl)acetonitrile [ACD/IUPAC Name]
(2-Chloro-6-fluorophényl)acétonitrile [French] [ACD/IUPAC Name]
2-(2-Chloro-6-fluorophenyl)acetonitrile
278-171-8 [EINECS]
2-Chloro-6-fluorobenzeneacetonitrile
2-Chloro-6-fluorobenzyl cyanide [ACD/IUPAC Name]
2-Chloro-6-fluorophenylacetonitrile
7423296 [Beilstein]
75279-55-9 [RN]
More...

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

MFCD00001900 [DBID] [MDL number]
218146_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00157249 [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: 247.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 103.7±23.2 °C
Index of Refraction: 1.528
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.16
ACD/KOC (pH 5.5): 340.09
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.16
ACD/KOC (pH 7.4): 340.09
Polar Surface Area: 24 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 131.8±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.014  (Modified Grain method)
    Subcooled liquid VP: 0.0211 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):  295.2
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  596.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -4.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0186
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1285  (months      )
   Biowin4 (Primary Survey Model) :   3.3860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2718
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1402
 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):  2.81 Pa (0.0211 mm Hg)
  Log Koa (Koawin est  ): 6.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-006 
       Octanol/air (Koa) model:  7.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.85E-005 
       Mackay model           :  8.53E-005 
       Octanol/air (Koa) model:  5.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1943 E-12 cm3/molecule-sec
      Half-Life =     8.956 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   107.469 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  494.8
      Log Koc:  2.694 

 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 = 1.154 (BCF = 14.24)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      359.3  hours   (14.97 days)
    Half-Life from Model Lake :       4029  hours   (167.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.98  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.78            215          1000       
   Water     21.6            1.44e+003    1000       
   Soil      76.4            2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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