ChemSpider 2D Image | Ethyl 3-furoate | C7H8O3

Ethyl 3-furoate

  • Molecular FormulaC7H8O3
  • Average mass140.137 Da
  • Monoisotopic mass140.047348 Da
  • ChemSpider ID62415

More details:






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

210-403-5 [EINECS]
3-Furancarboxylic acid, ethyl ester [ACD/Index Name]
3-Furoate d'éthyle [French] [ACD/IUPAC Name]
614-98-2 [RN]
Ethyl 3-furoate [ACD/IUPAC Name]
ethyl furan-3-carboxylate
Ethyl-3-furoat [German] [ACD/IUPAC Name]
MFCD00005348 [MDL number]
[614-98-2]
1335-40-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

I8Q0YN919K [DBID]
164542_ALDRICH [DBID]
48010_FLUKA [DBID]
AI3-23056 [DBID]
BRN 0002653 [DBID]
CCRIS 4693 [DBID]
E28501_ALDRICH [DBID]
NSC 2304 [DBID]
NSC2304 [DBID]
NSC349939 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 184.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 59.4±0.0 °C
Index of Refraction: 1.464
Molar Refractivity: 35.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.27
ACD/KOC (pH 5.5): 197.12
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.27
ACD/KOC (pH 7.4): 197.12
Polar Surface Area: 39 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 126.6±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) =  1.69
    Log Kow (Exper. database match) =  1.78
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.925  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  93-95 @ 35 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2525
       log Kow used: 1.78 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11410 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.755E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (exp database)
  Log Kaw used:  -2.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0297  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8745  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7134
   Biowin6 (MITI Non-Linear Model):   0.8501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6681
 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):  112 Pa (0.841 mm Hg)
  Log Koa (Koawin est  ): 4.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-008 
       Octanol/air (Koa) model:  7.87E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.66E-007 
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  6.3E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7540 E-12 cm3/molecule-sec
      Half-Life =     0.725 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.55E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.53
      Log Koc:  1.889 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.949E-001  L/mol-sec
  Kb Half-Life at pH 8:      41.161  days   
  Kb Half-Life at pH 7:       1.127  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.671 (BCF = 4.684)
       log Kow used: 1.78 (expkow database)

 Volatilization from Water:
    Henry LC:  4.6E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.28  hours
    Half-Life from Model Lake :      276.8  hours   (11.53 days)

 Removal In Wastewater Treatment:
    Total removal:               4.46  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                2.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.49            17.4         1000       
   Water     34.3            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0981          3.24e+003    0          
     Persistence Time: 351 hr




                    

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