ChemSpider 2D Image | LU4312500 | C7H10O3

LU4312500

  • Molecular FormulaC7H10O3
  • Average mass142.152 Da
  • Monoisotopic mass142.062988 Da
  • ChemSpider ID84057

More details:

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

110516-60-4 [RN]
248-513-0 [EINECS]
27538-09-6 [RN]
2-Ethyl-4-hydroxy-5-methyl-3(2H)-furanone [ACD/IUPAC Name]
3(2H)-Furanone, 5-ethyl-4-hydroxy-2-methyl- [ACD/Index Name]
4-Hydroxy-5-ethyl-2-methyl-3(2H)-furanone
5-Ethyl-4-hydroxy-2-methyl-3(2H)-furanon [German] [ACD/IUPAC Name]
5-Ethyl-4-hydroxy-2-methyl-3(2H)-furanone [ACD/IUPAC Name]
5-Éthyl-4-hydroxy-2-méthyl-3(2H)-furanone [French] [ACD/IUPAC Name]
5-Ethyl-4-hydroxy-2-methylfuran-3(2H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3623 [DBID]
PG3201707P [DBID]
UNII:PG3201707P [DBID]
CCRIS 4693 [DBID]
FEMA No. 3623 [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: 231.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 54.4±6.0 kJ/mol
    Flash Point: 93.5±20.8 °C
    Index of Refraction: 1.501
    Molar Refractivity: 35.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.87
    ACD/LogD (pH 5.5): 0.77
    ACD/BCF (pH 5.5): 2.28
    ACD/KOC (pH 5.5): 62.76
    ACD/LogD (pH 7.4): 0.77
    ACD/BCF (pH 7.4): 2.26
    ACD/KOC (pH 7.4): 62.36
    Polar Surface Area: 47 Å2
    Polarizability: 14.0±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 120.1±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000304  (Modified Grain method)
    Subcooled liquid VP: 0.000653 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):  6178
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.204E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -3.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4981
   Biowin2 (Non-Linear Model)     :   0.1450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0138  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6323
   Biowin6 (MITI Non-Linear Model):   0.6204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2260
 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):  0.0871 Pa (0.000653 mm Hg)
  Log Koa (Koawin est  ): 4.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E-005 
       Octanol/air (Koa) model:  6.28E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00124 
       Mackay model           :  0.00275 
       Octanol/air (Koa) model:  5.02E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.1520 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.943 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.002 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.313 (BCF = 2.054)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      37.02  hours   (1.542 days)
    Half-Life from Model Lake :      503.8  hours   (20.99 days)

 Removal In Wastewater Treatment:
    Total removal:               2.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                1.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.235           1.36         1000       
   Water     41.5            360          1000       
   Soil      58.2            720          1000       
   Sediment  0.0906          3.24e+003    0          
     Persistence Time: 334 hr

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