ChemSpider 2D Image | chloropuupehenone | C21H27ClO3

chloropuupehenone

  • Molecular FormulaC21H27ClO3
  • Average mass362.890 Da
  • Monoisotopic mass362.164886 Da
  • ChemSpider ID8174358
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(4aS,6aS,12aR,12bS)-11-Chlor-10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4,4a,5,6,6a,12a,12b-decahydro-9H-benzo[a]xanthen-9-on [German] [ACD/IUPAC Name]
(4aS,6aS,12aR,12bS)-11-Chloro-10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4,4a,5,6,6a,12a,12b-decahydro-9H-benzo[a]xanthen-9-one [ACD/IUPAC Name]
(4aS,6aS,12aR,12bS)-11-Chloro-10-hydroxy-4,4,6a,12b-tétraméthyl-1,2,3,4,4a,5,6,6a,12a,12b-décahydro-9H-benzo[a]xanthén-9-one [French] [ACD/IUPAC Name]
21-chloro-puupehenone
9H-Benzo[a]xanthen-9-one, 11-chloro-1,2,3,4,4a,5,6,6a,12a,12b-decahydro-10-hydroxy-4,4,6a,12b-tetramethyl-, (4aS,6aS,12aR,12bS)- [ACD/Index Name]
chloropuupehenone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 464.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.8±6.0 kJ/mol
Flash Point: 235.0±28.7 °C
Index of Refraction: 1.587
Molar Refractivity: 98.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7487.88
ACD/KOC (pH 5.5): 20404.69
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 1788.07
ACD/KOC (pH 7.4): 4872.53
Polar Surface Area: 47 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 292.2±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-011  (Modified Grain method)
    Subcooled liquid VP: 4.02E-009 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):  3.386
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -7.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2702
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7165  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8607  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2543
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6841
 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):  5.36E-007 Pa (4.02E-009 mm Hg)
  Log Koa (Koawin est  ): 11.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6 
       Octanol/air (Koa) model:  0.0474 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.791 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.0967 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.115 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.625301 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.033 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  278.2
      Log Koc:  2.444 

 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 = 2.171 (BCF = 148.2)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.64E+006  hours   (6.834E+004 days)
    Half-Life from Model Lake : 1.789E+007  hours   (7.456E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.00727         0.706        1000       
   Water     6.84            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  1.41            3.89e+004    0          
     Persistence Time: 4.43e+003 hr




                    

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