ChemSpider 2D Image | (6aS,10aS)-1-Hydroxy-6,6-dimethyl-3-(2-methyl-2-octanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene-9-carbaldehyde | C25H36O3

(6aS,10aS)-1-Hydroxy-6,6-dimethyl-3-(2-methyl-2-octanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene-9-carbaldehyde

  • Molecular FormulaC25H36O3
  • Average mass384.552 Da
  • Monoisotopic mass384.266449 Da
  • ChemSpider ID8375552

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6aS,10aS)-1-Hydroxy-6,6-dimethyl-3-(2-methyl-2-octanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-9-carbaldehyd [German] [ACD/IUPAC Name]
(6aS,10aS)-1-Hydroxy-6,6-dimethyl-3-(2-methyl-2-octanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene-9-carbaldehyde [ACD/IUPAC Name]
(6aS,10aS)-1-Hydroxy-6,6-diméthyl-3-(2-méthyl-2-octanyl)-6a,7,10,10a-tétrahydro-6H-benzo[c]chromène-9-carbaldéhyde [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-9-carboxaldehyde, 3-(1,1-dimethylheptyl)-6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-, (6aS,10aS)- [ACD/Index Name]
(6aS,10aS)-3-(1,1-Dimethyl-heptyl)-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene-9-carbaldehyde

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

Density: 1.1±0.1 g/cm3
Boiling Point: 464.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 146.4±22.2 °C
Index of Refraction: 1.549
Molar Refractivity: 115.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.53
ACD/LogD (pH 5.5): 7.55
ACD/BCF (pH 5.5): 324762.34
ACD/KOC (pH 5.5): 306721.28
ACD/LogD (pH 7.4): 7.55
ACD/BCF (pH 7.4): 323048.56
ACD/KOC (pH 7.4): 305102.69
Polar Surface Area: 47 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 363.2±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) =  7.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-010  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  0.002303
       log Kow used: 7.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-010  atm-m3/mole
   Group Method:   2.81E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.833E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.96  (KowWin est)
  Log Kaw used:  -7.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8921
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1692  (months      )
   Biowin4 (Primary Survey Model) :   3.5000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6881
   Biowin6 (MITI Non-Linear Model):   0.4740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5830
 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):  2.85E-006 Pa (2.14E-008 mm Hg)
  Log Koa (Koawin est  ): 15.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  1.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.3241 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.488 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.232E+005
      Log Koc:  5.795 

 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 = 3.493 (BCF = 3110)
       log Kow used: 7.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.086E+006  hours   (1.702E+005 days)
    Half-Life from Model Lake : 4.457E+007  hours   (1.857E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00703         0.912        1000       
   Water     1.35            1.44e+003    1000       
   Soil      32.8            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 4.97e+003 hr

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