ChemSpider 2D Image | 2,3-Dihydroxy-4-methyl-2-cyclopenten-1-one | C6H8O3

2,3-Dihydroxy-4-methyl-2-cyclopenten-1-one

  • Molecular FormulaC6H8O3
  • Average mass128.126 Da
  • Monoisotopic mass128.047348 Da
  • ChemSpider ID140439

More details:

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

2,3-Dihydroxy-4-methyl-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
2,3-Dihydroxy-4-methyl-2-cyclopenten-1-one [ACD/IUPAC Name]
2,3-Dihydroxy-4-méthyl-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
2-Cyclopenten-1-one, 2,3-dihydroxy-4-methyl- [ACD/Index Name]
14114-08-0 [RN]
14114-09-1 [RN]
1656-55-9 [RN]
2,3-DIHYDROXY-4-METHYLCYCLOPENT-2-EN-1-ONE
2-Cyclopenten-1-one, 2,3-dihydroxy-5-methyl- [ACD/Index Name]
Methylreductic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 251.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.8±6.0 kJ/mol
Flash Point: 120.4±23.8 °C
Index of Refraction: 1.610
Molar Refractivity: 30.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -2.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 72.3±3.0 dyne/cm
Molar Volume: 88.5±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-005  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  1.495e+005
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3608.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -7.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0108
   Biowin2 (Non-Linear Model)     :   0.9513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2135  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8996  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8036
   Biowin6 (MITI Non-Linear Model):   0.8575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5496
 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):  0.00549 Pa (4.12E-005 mm Hg)
  Log Koa (Koawin est  ): 6.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000546 
       Octanol/air (Koa) model:  1.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0193 
       Mackay model           :  0.0419 
       Octanol/air (Koa) model:  0.000137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.8410 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.224 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.281E+005  hours   (1.367E+004 days)
    Half-Life from Model Lake : 3.579E+006  hours   (1.491E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.0366          1.11         1000       
   Water     40.7            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.0749          3.24e+003    0          
     Persistence Time: 501 hr

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