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Search term: 122376-76-5 (Found by approved synonym)
ChemSpider 2D Image | 3,5-Difluorobenzyl cyanide | C8H5F2N

3,5-Difluorobenzyl cyanide

  • Molecular FormulaC8H5F2N
  • Average mass153.129 Da
  • Monoisotopic mass153.039001 Da
  • ChemSpider ID452421

More details:

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

(3,5-Difluorophenyl)acetonitrile [ACD/IUPAC Name]
(3,5-Difluorophényl)acétonitrile [French] [ACD/IUPAC Name]
(3,5-Difluorphenyl)acetonitril [German] [ACD/IUPAC Name]
122376-76-5 [RN]
2-(3,5-difluorophenyl)acetonitrile [ACD/IUPAC Name]
3,5-Difluorobenzeneacetonitrile
3,5-Difluorobenzyl cyanide [ACD/IUPAC Name]
3,5-Difluorophenylacetonitrile [ACD/IUPAC Name]
6386696 [Beilstein]
Benzeneacetonitrile, 3,5-difluoro- [ACD/Index Name]
More...

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

MFCD00061278 [DBID]
546941_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00164759 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 204.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 77.4±23.2 °C
Index of Refraction: 1.487
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: 1.59
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.97
ACD/KOC (pH 5.5): 193.29
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.97
ACD/KOC (pH 7.4): 193.29
Polar Surface Area: 24 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 124.1±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.123  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  841
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2300.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.947E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -3.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6383
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9645  (months      )
   Biowin4 (Primary Survey Model) :   3.5885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3319
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5425
 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):  15.3 Pa (0.115 mm Hg)
  Log Koa (Koawin est  ): 5.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-007 
       Octanol/air (Koa) model:  1.63E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-006 
       Mackay model           :  1.57E-005 
       Octanol/air (Koa) model:  1.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1439 E-12 cm3/molecule-sec
      Half-Life =     3.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.14E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  474.8
      Log Koc:  2.677 

 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 = 0.812 (BCF = 6.48)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      216.9  hours   (9.037 days)
    Half-Life from Model Lake :       2470  hours   (102.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.86            81.6         1000       
   Water     31.1            1.44e+003    1000       
   Soil      66.9            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 1.04e+003 hr

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