ChemSpider 2D Image | MFCD05664335 | C13H8FNO

MFCD05664335

  • Molecular FormulaC13H8FNO
  • Average mass213.207 Da
  • Monoisotopic mass213.058990 Da
  • ChemSpider ID1553456

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(4-fluorophenyl)-3-(2-furyl)-2-propenenitrile
(2E)-2-(4-Fluorophenyl)-3-(2-furyl)acrylonitrile [ACD/IUPAC Name]
(2E)-2-(4-Fluorophényl)-3-(2-furyl)acrylonitrile [French] [ACD/IUPAC Name]
(2E)-2-(4-Fluorphenyl)-3-(2-furyl)acrylonitril [German] [ACD/IUPAC Name]
871126-30-6 [RN]
Benzeneacetonitrile, 4-fluoro-α-(2-furanylmethylene)-, (αE)- [ACD/Index Name]
E-α-(4-Fluorophenyl)-β-(2-furyl)acrylonitrile
MFCD05664335
(2E)-2-(4-fluorophenyl)-3-(furan-2-yl)prop-2-enenitrile
2-(4-Fluorophenyl)-3-(2-furyl)acrylonitrile [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02548306 [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: 303.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 137.2±26.5 °C
Index of Refraction: 1.600
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 299.57
ACD/KOC (pH 5.5): 2061.99
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 299.57
ACD/KOC (pH 7.4): 2061.99
Polar Surface Area: 37 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 172.9±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000418 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):  39.66
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.28 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.784E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -4.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1431
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2387  (months      )
   Biowin4 (Primary Survey Model) :   3.4884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2306
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0946
 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):  0.0557 Pa (0.000418 mm Hg)
  Log Koa (Koawin est  ): 8.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E-005 
       Octanol/air (Koa) model:  2.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00194 
       Mackay model           :  0.00429 
       Octanol/air (Koa) model:  0.00221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2766 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.365 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.107E+004
      Log Koc:  4.044 

 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 = 1.743 (BCF = 55.31)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2665  hours   (111 days)
    Half-Life from Model Lake : 2.919E+004  hours   (1216 days)

 Removal In Wastewater Treatment:
    Total removal:               7.44  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.109           3.89         1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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