ChemSpider 2D Image | 15a-Methoxypuupehenol | C22H32O4

15a-Methoxypuupehenol

  • Molecular FormulaC22H32O4
  • Average mass360.487 Da
  • Monoisotopic mass360.230072 Da
  • ChemSpider ID10212067

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4aS,6aS,12S,12aS,12bS)-12-Methoxy-4,4,6a,12b-tetramethyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H-benzo[a]xanthen-9,10-diol [German] [ACD/IUPAC Name]
(4aS,6aS,12S,12aS,12bS)-12-Methoxy-4,4,6a,12b-tetramethyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H-benzo[a]xanthene-9,10-diol [ACD/IUPAC Name]
(4aS,6aS,12S,12aS,12bS)-12-Méthoxy-4,4,6a,12b-tétraméthyl-1,3,4,4a,5,6,6a,12,12a,12b-décahydro-2H-benzo[a]xanthène-9,10-diol [French] [ACD/IUPAC Name]
15a-Methoxypuupehenol
15α-methoxypuupehenol
2H-Benzo[a]xanthene-9,10-diol, 1,3,4,4a,5,6,6a,12,12a,12b-decahydro-12-methoxy-4,4,6a,12b-tetramethyl-, (4aS,6aS,12S,12aS,12bS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL481451/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 470.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 238.3±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 101.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10902.25
ACD/KOC (pH 5.5): 27016.39
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10792.81
ACD/KOC (pH 7.4): 26745.19
Polar Surface Area: 59 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 304.0±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-010  (Modified Grain method)
    Subcooled liquid VP: 1.73E-008 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):  1.05
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.504E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -11.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0403
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8121  (months      )
   Biowin4 (Primary Survey Model) :   3.0141  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2999
   Biowin6 (MITI Non-Linear Model):   0.0489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1612
 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):  2.31E-006 Pa (1.73E-008 mm Hg)
  Log Koa (Koawin est  ): 16.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3 
       Octanol/air (Koa) model:  4.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.1990 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.45E+005
      Log Koc:  5.161 

 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 = 3.166 (BCF = 1464)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.313E+009  hours   (3.047E+008 days)
    Half-Life from Model Lake : 7.978E+010  hours   (3.324E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       3.86e-005       1.07         1000       
   Water     6.08            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  19.4            1.3e+004     0          
     Persistence Time: 3.52e+003 hr

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