ChemSpider 2D Image | (3aS,3bR)-3a-Hydroxy-2,2,3b-trimethyl-4-methylene-3,3a,3b,4-tetrahydro-1H-cyclopenta[a]pentalene-1,5(2H)-dione | C15H16O3

(3aS,3bR)-3a-Hydroxy-2,2,3b-trimethyl-4-methylene-3,3a,3b,4-tetrahydro-1H-cyclopenta[a]pentalene-1,5(2H)-dione

  • Molecular FormulaC15H16O3
  • Average mass244.286 Da
  • Monoisotopic mass244.109940 Da
  • ChemSpider ID19983069
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3aS,3bR)-3a-Hydroxy-2,2,3b-trimethyl-4-methylen-3,3a,3b,4-tetrahydro-1H-cyclopenta[a]pentalen-1,5(2H)-dion [German] [ACD/IUPAC Name]
(3aS,3bR)-3a-Hydroxy-2,2,3b-trimethyl-4-methylene-3,3a,3b,4-tetrahydro-1H-cyclopenta[a]pentalene-1,5(2H)-dione [ACD/IUPAC Name]
(3aS,3bR)-3a-Hydroxy-2,2,3b-triméthyl-4-méthylène-3,3a,3b,4-tétrahydro-1H-cyclopenta[a]pentalène-1,5(2H)-dione [French] [ACD/IUPAC Name]
1H-Cyclopenta(a)pentalene-1,5(2H)-dione, 3,3a,3b,4-tetrahydro-3a-hydroxy-2,2,3b-trimethyl-4-methylene-, trans-
1H-Cyclopenta[a]pentalene-1,5(2H)-dione, 3,3a,3b,4-tetrahydro-3a-hydroxy-2,2,3b-trimethyl-4-methylene-, (3aS,3bR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 447.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.5±6.0 kJ/mol
Flash Point: 238.7±25.2 °C
Index of Refraction: 1.597
Molar Refractivity: 66.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.36
ACD/KOC (pH 5.5): 99.79
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.36
ACD/KOC (pH 7.4): 99.78
Polar Surface Area: 54 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 193.9±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-007  (Modified Grain method)
    Subcooled liquid VP: 2.07E-006 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):  2.402e+004
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.04 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 :   2.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.579E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -11.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0931
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9780  (months      )
   Biowin4 (Primary Survey Model) :   2.9905  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4694
   Biowin6 (MITI Non-Linear Model):   0.2220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6032
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 11.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.908 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.1169 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.374 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.399E+009  hours   (1.833E+008 days)
    Half-Life from Model Lake : 4.799E+010  hours   (2E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       3.41e-006       2.15         1000       
   Water     46.6            1.44e+003    1000       
   Soil      53.3            2.88e+003    1000       
   Sediment  0.0944          1.3e+004     0          
     Persistence Time: 1.22e+003 hr




                    

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