ChemSpider 2D Image | Ethyl 5-hydroxy-4-oxo-4H-pyran-2-carboxylate | C8H8O5

Ethyl 5-hydroxy-4-oxo-4H-pyran-2-carboxylate

  • Molecular FormulaC8H8O5
  • Average mass184.146 Da
  • Monoisotopic mass184.037170 Da
  • ChemSpider ID2280036

More details:






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

4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-, ethyl ester [ACD/Index Name]
5-Hydroxy-4-oxo-4H-pyrane-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-hydroxy-4-oxo-4H-pyran-2-carboxylate [ACD/IUPAC Name]
Ethyl-5-hydroxy-4-oxo-4H-pyran-2-carboxylat [German] [ACD/IUPAC Name]
49652-51-9 [RN]
50671-51-7 [RN]
5-Hydroxy-4-oxo-4H-pyran-2-carboxylic acid ethyl ester
5-HYDROXY-4-OXO-4H-PYRAN-2-CARBOXYLICACIDETHYLESTER
CHEMBL262711
ETHYL 5-HYDROXY-4-OXOPYRAN-2-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS214645 [DBID]
AIDS-214645 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 361.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.3±6.0 kJ/mol
Flash Point: 151.3±21.4 °C
Index of Refraction: 1.558
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.50
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.09
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.34
Polar Surface Area: 73 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 127.7±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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-006  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  2.542e+004
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7301.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.517E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -5.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6523
   Biowin2 (Non-Linear Model)     :   0.8467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0613  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9085  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8506
   Biowin6 (MITI Non-Linear Model):   0.8690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2909
 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):  0.00265 Pa (1.99E-005 mm Hg)
  Log Koa (Koawin est  ): 5.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  2.39E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0392 
       Mackay model           :  0.0829 
       Octanol/air (Koa) model:  1.91E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8619 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.995 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.351E+004  hours   (563.1 days)
    Half-Life from Model Lake : 1.475E+005  hours   (6147 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.49            5.56         1000       
   Water     43.7            360          1000       
   Soil      55.7            720          1000       
   Sediment  0.0817          3.24e+003    0          
     Persistence Time: 404 hr




                    

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