ChemSpider 2D Image | (6aR,10aR)-6,6,9-Trimethyl-3-[(2R,3S)-3-methyl-2-octanyl]-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene | C25H38O

(6aR,10aR)-6,6,9-Trimethyl-3-[(2R,3S)-3-methyl-2-octanyl]-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene

  • Molecular FormulaC25H38O
  • Average mass354.569 Da
  • Monoisotopic mass354.292267 Da
  • ChemSpider ID8423066

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(6aR,10aR)-6,6,9-Trimethyl-3-[(2R,3S)-3-methyl-2-octanyl]-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen [German] [ACD/IUPAC Name]
(6aR,10aR)-6,6,9-Trimethyl-3-[(2R,3S)-3-methyl-2-octanyl]-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene [ACD/IUPAC Name]
(6aR,10aR)-6,6,9-Triméthyl-3-[(2R,3S)-3-méthyl-2-octanyl]-6a,7,10,10a-tétrahydro-6H-benzo[c]chromène [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran, 3-[(1R,2S)-1,2-dimethylheptyl]-6a,7,10,10a-tetrahydro-6,6,9-trimethyl-, (6aR,10aR)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 423.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 209.2±24.4 °C
Index of Refraction: 1.504
Molar Refractivity: 112.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.90
ACD/LogD (pH 5.5): 9.40
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3075677.50
ACD/LogD (pH 7.4): 9.40
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3075677.50
Polar Surface Area: 9 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 378.5±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) =  9.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-007  (Modified Grain method)
    Subcooled liquid VP: 6.35E-006 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):  2.06e-005
       log Kow used: 9.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6272e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-003  atm-m3/mole
   Group Method:   7.73E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.946E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.90  (KowWin est)
  Log Kaw used:  -0.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7445
   Biowin2 (Non-Linear Model)     :   0.8171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1328
   Biowin6 (MITI Non-Linear Model):   0.0476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9003
 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):  0.000847 Pa (6.35E-006 mm Hg)
  Log Koa (Koawin est  ): 10.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00354 
       Octanol/air (Koa) model:  0.00655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  0.344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.0975 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.729 Hrs
   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): 0.167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.441E+006
      Log Koc:  6.537 

 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 = 0.843 (BCF = 6.973)
       log Kow used: 9.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.00773 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.064  hours
    Half-Life from Model Lake :      180.4  hours   (7.517 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       0.00684         0.445        1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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