ChemSpider 2D Image | Ethyl 3-(2-furyl)-3-oxopropanoate | C9H10O4

Ethyl 3-(2-furyl)-3-oxopropanoate

  • Molecular FormulaC9H10O4
  • Average mass182.173 Da
  • Monoisotopic mass182.057907 Da
  • ChemSpider ID2039993

More details:






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

2-Furanpropanoic acid, β-oxo-, ethyl ester [ACD/Index Name]
3-(2-Furyl)-3-oxopropanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-(2-furyl)-3-oxopropanoate [ACD/IUPAC Name]
ethyl 3-oxo-3-(furan-2-yl)propanoate
Ethyl-3-(2-furyl)-3-oxopropanoat [German] [ACD/IUPAC Name]
1-Ethoxy-3-(fur-2-yl)propane-1,3-dione
2-(3-Ethoxy-3-oxopropanoyl)furan
2-(3-Ethoxy-3-oxopropanoyl)furan, 1-Ethoxy-3-(fur-2-yl)propane-1,3-dione
2-(3-Ethoxy-3-oxopropanoyl)furan; 1-Ethoxy-3-(fur-2-yl)propane-1,3-dione
2-Furanpropanoic acid, β-oxo-, ethyl ester
More...

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

ZINC00166616 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 254.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 107.6±20.4 °C
Index of Refraction: 1.476
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.78
ACD/KOC (pH 5.5): 90.19
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.76
ACD/KOC (pH 7.4): 89.77
Polar Surface Area: 57 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 156.8±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0114  (Modified Grain method)
    Subcooled liquid VP: 0.0196 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):  1.056e+004
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.588E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -5.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8418
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9143  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7916  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7555
   Biowin6 (MITI Non-Linear Model):   0.8563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3022
 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):  2.61 Pa (0.0196 mm Hg)
  Log Koa (Koawin est  ): 6.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  1.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.15E-005 
       Mackay model           :  9.18E-005 
       Octanol/air (Koa) model:  0.000105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7983 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.15
      Log Koc:  1.383 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.890  days   
  Kb Half-Life at pH 7:     148.896  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.558E+004  hours   (1066 days)
    Half-Life from Model Lake : 2.791E+005  hours   (1.163E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.385           6.62         1000       
   Water     39.9            360          1000       
   Soil      59.7            720          1000       
   Sediment  0.0776          3.24e+003    0          
     Persistence Time: 458 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form