ChemSpider 2D Image | MFCD01816839 | C15H10FNO3

MFCD01816839

  • Molecular FormulaC15H10FNO3
  • Average mass271.243 Da
  • Monoisotopic mass271.064484 Da
  • ChemSpider ID634254

  • 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 de méthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-cyano-3-[5-(4-fluorophenyl)-2-furanyl]-, methyl ester, (2E)- [ACD/Index Name]
304896-32-0 [RN]
methyl (2E)-2-cyano-3-[5-(4-fluorophenyl)-2-furyl]-2-propenoate
Methyl (2E)-2-cyano-3-[5-(4-fluorophenyl)-2-furyl]acrylate [ACD/IUPAC Name]
Methyl-(2E)-2-cyan-3-[5-(4-fluorphenyl)-2-furyl]acrylat [German] [ACD/IUPAC Name]
MFCD01816839
(E)-methyl 2-cyano-3-(5-(4-fluorophenyl)furan-2-yl)acrylate
2-Cyano-3-[5-(4-fluoro-phenyl)-furan-2-yl]-acrylic acid methyl ester
methyl (2E)-2-cyano-3-[5-(4-fluorophenyl)(2-furyl)]prop-2-enoate
More...

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

BAS 01056390 [DBID]
ZINC00134327 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 416.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.8±28.7 °C
Index of Refraction: 1.571
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 142.93
ACD/KOC (pH 5.5): 1214.10
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 142.93
ACD/KOC (pH 7.4): 1214.10
Polar Surface Area: 63 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 212.4±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-007  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  4.655
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  223.28 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 :   8.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.854E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -7.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2896
   Biowin2 (Non-Linear Model)     :   0.0659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3938
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2823
 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):  0.00163 Pa (1.22E-005 mm Hg)
  Log Koa (Koawin est  ): 11.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.0565 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0625 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.819 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5654 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.310 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): 0.0955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5189
      Log Koc:  3.715 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.295 (BCF = 197.2)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.169E+006  hours   (4.87E+004 days)
    Half-Life from Model Lake : 1.275E+007  hours   (5.313E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.00623         4.54         1000       
   Water     11.3            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.06            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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