ChemSpider 2D Image | [5-(4-Fluorobenzoyl)-2-thienyl]acetonitrile | C13H8FNOS

[5-(4-Fluorobenzoyl)-2-thienyl]acetonitrile

  • Molecular FormulaC13H8FNOS
  • Average mass245.272 Da
  • Monoisotopic mass245.031067 Da
  • ChemSpider ID2961378

More details:

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

[5-(4-Fluorbenzoyl)-2-thienyl]acetonitril [German] [ACD/IUPAC Name]
[5-(4-Fluorobenzoyl)-2-thienyl]acetonitrile [ACD/IUPAC Name]
[5-(4-Fluorobenzoyl)-2-thiényl]acétonitrile [French] [ACD/IUPAC Name]
2-Thiopheneacetonitrile, 5-(4-fluorobenzoyl)- [ACD/Index Name]
2-[5-(4-fluorobenzoyl)-2-thienyl]acetonitrile
2-[5-(4-fluorobenzoyl)thiophen-2-yl]acetonitrile
2-{5-[(4-fluorophenyl)carbonyl]thiophen-2-yl}acetonitrile
338966-59-9 [RN]
MFCD00664572 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 424.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 210.2±28.7 °C
    Index of Refraction: 1.597
    Molar Refractivity: 63.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 94.23
    ACD/KOC (pH 5.5): 901.02
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 94.23
    ACD/KOC (pH 7.4): 901.02
    Polar Surface Area: 69 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 187.4±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-006  (Modified Grain method)
    Subcooled liquid VP: 2.87E-005 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):  62.76
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  464.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -7.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1346
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1453  (months      )
   Biowin4 (Primary Survey Model) :   3.4199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1828
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1357
 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):  0.00383 Pa (2.87E-005 mm Hg)
  Log Koa (Koawin est  ): 10.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000784 
       Octanol/air (Koa) model:  0.00585 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0275 
       Mackay model           :  0.059 
       Octanol/air (Koa) model:  0.319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8275 E-12 cm3/molecule-sec
      Half-Life =     0.988 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1035
      Log Koc:  3.015 

 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 = 0.567 (BCF = 3.694)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.626E+006  hours   (6.774E+004 days)
    Half-Life from Model Lake : 1.774E+007  hours   (7.39E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.00311         23.7         1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.172           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement