ChemSpider 2D Image | (1aR,4aR,5R,7bS)-3,3,5,7b-Tetramethyl-1a,3,4,4a,5,7b-hexahydro-1H-cyclopropa[e]azulene-2,6-dione | C15H20O2

(1aR,4aR,5R,7bS)-3,3,5,7b-Tetramethyl-1a,3,4,4a,5,7b-hexahydro-1H-cyclopropa[e]azulene-2,6-dione

  • Molecular FormulaC15H20O2
  • Average mass232.318 Da
  • Monoisotopic mass232.146332 Da
  • ChemSpider ID552520

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1aR,4aR,5R,7bS)-3,3,5,7b-Tetramethyl-1a,3,4,4a,5,7b-hexahydro-1H-cyclopropa[e]azulen-2,6-dion [German] [ACD/IUPAC Name]
(1aR,4aR,5R,7bS)-3,3,5,7b-Tetramethyl-1a,3,4,4a,5,7b-hexahydro-1H-cyclopropa[e]azulene-2,6-dione [ACD/IUPAC Name]
(1aR,4aR,5R,7bS)-3,3,5,7b-Tétraméthyl-1a,3,4,4a,5,7b-hexahydro-1H-cyclopropa[e]azulène-2,6-dione [French] [ACD/IUPAC Name]
1H-Cycloprop[e]azulene-2,6-dione, 1a,3,4,4a,5,7b-hexahydro-3,3,5,7b-tetramethyl-, (1aR,4aR,5R,7bS)- [ACD/Index Name]
rel-(1aR,4aR,5R,7bS)-3,3,5,7b-tetramethyl-1a,3,4,4a,5,7b-hexahydro-1H-cyclopropa[e]azulene-2,6-dione
3,3,5,7b-Tetramethyl-1a,3,4,4a,5,7b-hexahydro-1H-cyclopropa[e]azulene-2,6-dione [ACD/IUPAC Name]
Isoomphadione

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

Density: 1.1±0.1 g/cm3
Boiling Point: 354.9±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 133.1±21.8 °C
Index of Refraction: 1.535
Molar Refractivity: 65.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.35
ACD/KOC (pH 5.5): 311.28
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.35
ACD/KOC (pH 7.4): 311.28
Polar Surface Area: 34 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 38.8±5.0 dyne/cm
Molar Volume: 209.6±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.61E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000743 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):  172.4
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.233 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 :   2.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.704E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -5.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2827
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2166  (months      )
   Biowin4 (Primary Survey Model) :   3.1612  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4763
   Biowin6 (MITI Non-Linear Model):   0.1787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1296
 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):  0.0991 Pa (0.000743 mm Hg)
  Log Koa (Koawin est  ): 8.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E-005 
       Octanol/air (Koa) model:  9.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00109 
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  0.00739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.9268 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.460 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): 0.00175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  182.1
      Log Koc:  2.260 

 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 = 1.315 (BCF = 20.63)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.318E+004  hours   (1382 days)
    Half-Life from Model Lake : 3.621E+005  hours   (1.509E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.0555          2.6          1000       
   Water     17.2            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.186           1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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