ChemSpider 2D Image | Phenyl 2-furoate | C11H8O3

Phenyl 2-furoate

  • Molecular FormulaC11H8O3
  • Average mass188.179 Da
  • Monoisotopic mass188.047348 Da
  • ChemSpider ID311111

More details:

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

2948-14-3 [RN]
2-Furancarboxylic acid, phenyl ester [ACD/Index Name]
2-Furoate de phényle [French] [ACD/IUPAC Name]
Phenyl 2-furoate [ACD/IUPAC Name]
phenyl furan-2-carboxylate
Phenyl-2-furoat [German] [ACD/IUPAC Name]
2-Amino-6-methylbenzyl Alcohol
2-FURANCARBOXYLIC ACID,PHENYL ESTER
Furan-2-carboxylic acid phenyl ester
MFCD00460411
More...

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

NSC509746 [DBID]
ZINC00281606 [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: 290.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 129.3±19.8 °C
Index of Refraction: 1.558
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.58
ACD/KOC (pH 5.5): 633.29
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.58
ACD/KOC (pH 7.4): 633.29
Polar Surface Area: 39 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 155.6±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00326  (Modified Grain method)
    Subcooled liquid VP: 0.00641 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):  708.1
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  667.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -3.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9602
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9455  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8101  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5618
   Biowin6 (MITI Non-Linear Model):   0.6225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4627
 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):  0.855 Pa (0.00641 mm Hg)
  Log Koa (Koawin est  ): 5.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.51E-006 
       Octanol/air (Koa) model:  6.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000127 
       Mackay model           :  0.000281 
       Octanol/air (Koa) model:  5.55E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9304 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  916.8
      Log Koc:  2.962 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.069E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.502  days   
  Kb Half-Life at pH 7:      75.021  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.969 (BCF = 9.301)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      64.15  hours   (2.673 days)
    Half-Life from Model Lake :      814.8  hours   (33.95 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.33  percent
    Total to Air:                0.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.762           6.59         1000       
   Water     29.8            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.128           3.24e+003    0          
     Persistence Time: 414 hr

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