ChemSpider 2D Image | 3-Cyclopentene-1,2-dione | C5H4O2

3-Cyclopentene-1,2-dione

  • Molecular FormulaC5H4O2
  • Average mass96.084 Da
  • Monoisotopic mass96.021126 Da
  • ChemSpider ID161397

More details:

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

3-Cyclopenten-1,2-dion [German] [ACD/IUPAC Name]
3-Cyclopentene-1,2-dione [ACD/Index Name] [ACD/IUPAC Name]
3-Cyclopentène-1,2-dione [French] [ACD/IUPAC Name]
cyclopent-3-ene-1,2-dione
28750-51-8 [RN]
34392-54-6 [RN]
cyclopentene-3,4-dione
cyclopentenedione
MFCD24689621

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

Density: 1.3±0.1 g/cm3
Boiling Point: 174.1±23.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 57.1±8.2 °C
Index of Refraction: 1.523
Molar Refractivity: 22.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.09
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.61
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.61
Polar Surface Area: 34 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 75.0±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) =  -0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.685  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.597e+005
       log Kow used: -0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24625 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.335E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.39  (KowWin est)
  Log Kaw used:  -5.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7018
   Biowin2 (Non-Linear Model)     :   0.8381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9868  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4584
   Biowin6 (MITI Non-Linear Model):   0.5113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5690
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  83.7 Pa (0.628 mm Hg)
  Log Koa (Koawin est  ): 5.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-008 
       Octanol/air (Koa) model:  4.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-006 
       Mackay model           :  2.87E-006 
       Octanol/air (Koa) model:  3.61E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7283 E-12 cm3/molecule-sec
      Half-Life =     0.912 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.944 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 2.08E-006 (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: -0.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+004  hours   (442.1 days)
    Half-Life from Model Lake : 1.158E+005  hours   (4826 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       0.685           11.5         1000       
   Water     43              360          1000       
   Soil      56.3            720          1000       
   Sediment  0.0789          3.24e+003    0          
     Persistence Time: 439 hr

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