ChemSpider 2D Image | (6aS,10aR)-1-Hydroxy-6,6-dimethyl-3-pentyl-6,6a,7,8,10,10a-hexahydro-9H-benzo[c]chromen-9-one | C20H28O3

(6aS,10aR)-1-Hydroxy-6,6-dimethyl-3-pentyl-6,6a,7,8,10,10a-hexahydro-9H-benzo[c]chromen-9-one

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID6118153

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6aS,10aR)-1-Hydroxy-6,6-dimethyl-3-pentyl-6,6a,7,8,10,10a-hexahydro-9H-benzo[c]chromen-9-on [German] [ACD/IUPAC Name]
(6aS,10aR)-1-Hydroxy-6,6-dimethyl-3-pentyl-6,6a,7,8,10,10a-hexahydro-9H-benzo[c]chromen-9-one [ACD/IUPAC Name]
(6aS,10aR)-1-Hydroxy-6,6-diméthyl-3-pentyl-6,6a,7,8,10,10a-hexahydro-9H-benzo[c]chromén-9-one [French] [ACD/IUPAC Name]
9H-Dibenzo[b,d]pyran-9-one, 6,6a,7,8,10,10a-hexahydro-1-hydroxy-6,6-dimethyl-3-pentyl-, (6aS,10aR)- [ACD/Index Name]

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

ZINC05821087 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 416.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 139.7±22.2 °C
Index of Refraction: 1.531
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6043.07
ACD/KOC (pH 5.5): 17709.61
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6016.31
ACD/KOC (pH 7.4): 17631.19
Polar Surface Area: 47 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 295.0±3.0 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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-009  (Modified Grain method)
    Subcooled liquid VP: 3.2E-007 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):  1.313
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-011  atm-m3/mole
   Group Method:   3.46E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.569E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -8.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8853
   Biowin2 (Non-Linear Model)     :   0.9237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4122  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3876
   Biowin6 (MITI Non-Linear Model):   0.2208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8244
 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):  4.27E-005 Pa (3.2E-007 mm Hg)
  Log Koa (Koawin est  ): 13.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  14.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.717 
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.1654 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.458E+004
      Log Koc:  4.539 

 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 = 3.316 (BCF = 2071)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.01E+007  hours   (1.254E+006 days)
    Half-Life from Model Lake : 3.284E+008  hours   (1.368E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.000823        1.11         1000       
   Water     7.06            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  25.8            8.1e+003     0          
     Persistence Time: 2.4e+003 hr

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