ChemSpider 2D Image | 2-Methylene-4-cyclopentene-1,3-dione | C6H4O2

2-Methylene-4-cyclopentene-1,3-dione

  • Molecular FormulaC6H4O2
  • Average mass108.095 Da
  • Monoisotopic mass108.021126 Da
  • ChemSpider ID19460368

More details:






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

2-Methylen-4-cyclopenten-1,3-dion [German] [ACD/IUPAC Name]
2-Methylene-4-cyclopentene-1,3-dione [ACD/IUPAC Name]
2-Méthylène-4-cyclopentène-1,3-dione [French] [ACD/IUPAC Name]
4-Cyclopentene-1,3-dione, 2-methylene- [ACD/Index Name]
20444-89-7 [RN]
MFCD24703490

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

Density: 1.2±0.1 g/cm3
Boiling Point: 230.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 83.7±18.8 °C
Index of Refraction: 1.510
Molar Refractivity: 27.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 36.67
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.08
ACD/KOC (pH 7.4): 36.67
Polar Surface Area: 34 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 35.5±5.0 dyne/cm
Molar Volume: 91.8±5.0 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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.285  (Modified Grain method)
    Subcooled liquid VP: 0.311 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):  2.973e+004
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8531.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.364E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -7.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7097
   Biowin2 (Non-Linear Model)     :   0.6382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9153  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6508
   Biowin6 (MITI Non-Linear Model):   0.7660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2418
 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):  41.5 Pa (0.311 mm Hg)
  Log Koa (Koawin est  ): 7.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E-008 
       Octanol/air (Koa) model:  2.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.61E-006 
       Mackay model           :  5.79E-006 
       Octanol/air (Koa) model:  0.00184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5525 E-12 cm3/molecule-sec
      Half-Life =     1.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.008 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): 4.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.269
      Log Koc:  0.104 

 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: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.99E+005  hours   (2.079E+004 days)
    Half-Life from Model Lake : 5.443E+006  hours   (2.268E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0277          21.7         1000       
   Water     36.8            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 590 hr




                    

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