ChemSpider 2D Image | MFCD01816840 | C16H12FNO3

MFCD01816840

  • Molecular FormulaC16H12FNO3
  • Average mass285.270 Da
  • Monoisotopic mass285.080109 Da
  • ChemSpider ID634259

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyano-3-[5-(4-fluorophényl)-2-furyl]acrylate d'éthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-cyano-3-[5-(4-fluorophenyl)-2-furanyl]-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-2-cyano-3-[5-(4-fluorophenyl)-2-furyl]acrylate [ACD/IUPAC Name]
Ethyl-(2E)-2-cyan-3-[5-(4-fluorphenyl)-2-furyl]acrylat [German] [ACD/IUPAC Name]
MFCD01816840
(E)-ethyl 2-cyano-3-(5-(4-fluorophenyl)furan-2-yl)acrylate
2-Cyano-3-[5-(4-fluoro-phenyl)-furan-2-yl]-acrylic acid ethyl ester
304896-33-1 [RN]
ethyl (2E)-2-cyano-3-[5-(4-fluorophenyl)(2-furyl)]prop-2-enoate
ethyl (2E)-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoate
More...

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

BAS 01056398 [DBID]
ZINC00134334 [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: 427.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 212.3±28.7 °C
    Index of Refraction: 1.564
    Molar Refractivity: 74.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 337.32
    ACD/KOC (pH 5.5): 2244.78
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 337.32
    ACD/KOC (pH 7.4): 2244.78
    Polar Surface Area: 63 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 228.9±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-007  (Modified Grain method)
    Subcooled liquid VP: 6.4E-006 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):  1.473
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.633E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -7.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2829
   Biowin2 (Non-Linear Model)     :   0.0547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2196  (months      )
   Biowin4 (Primary Survey Model) :   3.6134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4015
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3083
 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):  0.000853 Pa (6.4E-006 mm Hg)
  Log Koa (Koawin est  ): 11.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00352 
       Octanol/air (Koa) model:  0.131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.22 
       Octanol/air (Koa) model:  0.913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0095 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.251 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9571
      Log Koc:  3.981 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.673 (BCF = 471.1)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.99E+005  hours   (3.746E+004 days)
    Half-Life from Model Lake : 9.807E+006  hours   (4.086E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00539         4.43         1000       
   Water     8.13            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.06            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement