ChemSpider 2D Image | 3-Formylphenyl 2-furoate | C12H8O4

3-Formylphenyl 2-furoate

  • Molecular FormulaC12H8O4
  • Average mass216.189 Da
  • Monoisotopic mass216.042252 Da
  • ChemSpider ID491296

More details:

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

2-Furancarboxylic acid, 3-formylphenyl ester [ACD/Index Name]
2-Furoate de 3-formylphényle [French] [ACD/IUPAC Name]
332411-91-3 [RN]
3-Formylphenyl 2-furoate [ACD/IUPAC Name]
3-formylphenyl furan-2-carboxylate
3-Formylphenyl-2-furoat [German] [ACD/IUPAC Name]
Furan-2-carboxylic acid, 3-formylphenyl ester
(3-formylphenyl) furan-2-carboxylate
3-formylphenyl2-furoate
AC1LBVTL
More...

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

AG-690/11140160 [DBID]
MFCD01077801 [DBID]
ZINC04087974 [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: 356.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 169.5±22.3 °C
Index of Refraction: 1.596
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.30
ACD/KOC (pH 5.5): 409.33
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.30
ACD/KOC (pH 7.4): 409.33
Polar Surface Area: 57 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 167.3±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000426 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):  887
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2161.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.825E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -5.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1034
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8839  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9614  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8816
   Biowin6 (MITI Non-Linear Model):   0.9101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4625
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0568 Pa (0.000426 mm Hg)
  Log Koa (Koawin est  ): 7.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E-005 
       Octanol/air (Koa) model:  1.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0019 
       Mackay model           :  0.00421 
       Octanol/air (Koa) model:  0.00114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.8174 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.341 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181
      Log Koc:  2.258 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.662  days   
  Kb Half-Life at pH 7:      26.618  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.751 (BCF = 5.633)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.699E+004  hours   (1124 days)
    Half-Life from Model Lake : 2.945E+005  hours   (1.227E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.283           4.68         1000       
   Water     29.1            360          1000       
   Soil      70.6            720          1000       
   Sediment  0.0909          3.24e+003    0          
     Persistence Time: 506 hr

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