ChemSpider 2D Image | 4-Fluorophenacyl cyanide | C9H6FNO

4-Fluorophenacyl cyanide

  • Molecular FormulaC9H6FNO
  • Average mass163.148 Da
  • Monoisotopic mass163.043335 Da
  • ChemSpider ID2063315

More details:

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

3-(4-Fluorophenyl)-3-oxopropanenitrile [ACD/IUPAC Name]
3-(4-Fluorophényl)-3-oxopropanenitrile [French] [ACD/IUPAC Name]
3-(4-Fluorphenyl)-3-oxopropannitril [German] [ACD/IUPAC Name]
3-(4-Fluorphenyl)-3-oxopropanonitril
3-Oxo-3-(4-fluorophenyl)propionitrile
4640-67-9 [RN]
4-Fluorobenzoylacetonitrile
4-Fluoro-β-oxobenzenepropanenitrile
4-Fluorophenacyl cyanide
4-Fluoro-γ-oxobenzenepropanenitrile
More...

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

MFCD00662062 [DBID]
681822_ALDRICH [DBID]
CCRIS 4693 [DBID]
K1LTB8K2DH [DBID]
ZINC02566993 [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: 311.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 142.4±22.3 °C
Index of Refraction: 1.516
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.19
ACD/KOC (pH 5.5): 112.95
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.41
ACD/KOC (pH 7.4): 74.22
Polar Surface Area: 41 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 135.1±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0031  (Modified Grain method)
    Subcooled liquid VP: 0.0066 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):  4782
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28250 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.392E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -6.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1737
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5158
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0885
 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):  0.88 Pa (0.0066 mm Hg)
  Log Koa (Koawin est  ): 7.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E-006 
       Octanol/air (Koa) model:  1.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000123 
       Mackay model           :  0.000273 
       Octanol/air (Koa) model:  0.00108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3596 E-12 cm3/molecule-sec
      Half-Life =     4.533 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.54
      Log Koc:  1.704 

 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 = -0.750 (BCF = 0.1778)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.574E+005  hours   (6560 days)
    Half-Life from Model Lake : 1.718E+006  hours   (7.157E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0607          109          1000       
   Water     40.4            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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