ChemSpider 2D Image | (6aS,10aS)-6,6,9-Trimethyl-3-(2-methyl-2-octanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol | C25H38O2

(6aS,10aS)-6,6,9-Trimethyl-3-(2-methyl-2-octanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol

  • Molecular FormulaC25H38O2
  • Average mass370.568 Da
  • Monoisotopic mass370.287170 Da
  • ChemSpider ID168449
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6aS,10aS)-6,6,9-Trimethyl-3-(2-methyl-2-octanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol [ACD/IUPAC Name]
(6aS,10aS)-6,6,9-Trimethyl-3-(2-methyl-2-octanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
(6aS,10aS)-6,6,9-Triméthyl-3-(2-méthyl-2-octanyl)-6a,7,10,10a-tétrahydro-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
6H-Dibenzo(b,d)pyran-1-ol, 3-(1,1-dimethylheptyl)-6a,7,10,10a-tetrahydro-6,6,9-trimethyl-, (6aS-trans)-
6H-Dibenzo[b,d]pyran-1-ol, 3-(1,1-dimethylheptyl)-6a,7,10,10a-tetrahydro-6,6,9-trimethyl-, (6aS,10aS)- [ACD/Index Name]
(6aS,10aS)-3-(1,1-Dimethyl-heptyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
(6AS,10AS)-6,6,9-TRIMETHYL-3-(2-METHYLOCTAN-2-YL)-6AH,7H,10H,10AH-BENZO[C]ISOCHROMEN-1-OL
61597-28-2 [RN]

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

HU 213 [DBID]
HU-213 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 429.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 159.4±23.0 °C
Index of Refraction: 1.515
Molar Refractivity: 113.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.29
ACD/LogD (pH 5.5): 8.98
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1825136.38
ACD/LogD (pH 7.4): 8.98
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1817166.13
Polar Surface Area: 29 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 376.6±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) =  9.45
    Log Kow (Exper. database match) =  9.96
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  5.511e-005
       log Kow used: 9.96 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00042362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-007  atm-m3/mole
   Group Method:   5.35E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.486E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.96  (exp database)
  Log Kaw used:  -4.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6141
   Biowin2 (Non-Linear Model)     :   0.4695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1777  (months      )
   Biowin4 (Primary Survey Model) :   3.3235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3187
   Biowin6 (MITI Non-Linear Model):   0.0813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7852
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 14.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  72.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.9361 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.768 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.111E+006
      Log Koc:  6.709 

 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 = 0.755 (BCF = 5.686)
       log Kow used: 9.96 (expkow database)

 Volatilization from Water:
    Henry LC:  5.35E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2109  hours   (87.86 days)
    Half-Life from Model Lake : 2.316E+004  hours   (965.2 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00362         0.36         1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.7e+003 hr




                    

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