ChemSpider 2D Image | 1-Methoxy-6,6-dimethyl-9-methylene-3-(2-methyl-2-octanyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromene | C26H40O2

1-Methoxy-6,6-dimethyl-9-methylene-3-(2-methyl-2-octanyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromene

  • Molecular FormulaC26H40O2
  • Average mass384.595 Da
  • Monoisotopic mass384.302826 Da
  • ChemSpider ID8083756

More details:

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

1-Methoxy-6,6-dimethyl-9-methylen-3-(2-methyl-2-octanyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen [German] [ACD/IUPAC Name]
1-Methoxy-6,6-dimethyl-9-methylene-3-(2-methyl-2-octanyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromene [ACD/IUPAC Name]
1-Méthoxy-6,6-diméthyl-9-méthylène-3-(2-méthyl-2-octanyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromène [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran, 3-(1,1-dimethylheptyl)-6a,7,8,9,10,10a-hexahydro-1-methoxy-6,6-dimethyl-9-methylene- [ACD/Index Name]
174627-50-0 [RN]
1-Methoxy-6,6-dimethyl-9-methylidene-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-6H-dibenzo[b,d]pyran
1-METHOXY-6,6-DIMETHYL-9-METHYLIDENE-3-(2-METHYLOCTAN-2-YL)-6AH,7H,8H,10H,10AH-BENZO[C]ISOCHROMENE
1-METHOXY-6,6-DIMETHYL-9-METHYLIDENE-3-(2-METHYLOCTAN-2-YL)-6H,6AH,7H,8H,9H,10H,10AH-BENZO[C]ISOCHROMENE
1-Methoxy-6,6-dimethyl-9-methylidene-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene
L-759,633 [Wiki]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 448.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 134.5±28.3 °C
Index of Refraction: 1.523
Molar Refractivity: 118.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 9.78
ACD/LogD (pH 5.5): 9.44
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3260897.50
ACD/LogD (pH 7.4): 9.44
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3260897.50
Polar Surface Area: 18 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 37.1±5.0 dyne/cm
Molar Volume: 387.0±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) =  10.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-008  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  9.196e-006
       log Kow used: 10.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4724e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-004  atm-m3/mole
   Group Method:   5.11E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.428E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.09  (KowWin est)
  Log Kaw used:  -1.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6235
   Biowin2 (Non-Linear Model)     :   0.7346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0322  (months      )
   Biowin4 (Primary Survey Model) :   3.3407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4339
   Biowin6 (MITI Non-Linear Model):   0.1506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8814
 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):  0.000236 Pa (1.77E-006 mm Hg)
  Log Koa (Koawin est  ): 11.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.315 
       Mackay model           :  0.504 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.4028 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.761 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.409 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.246E+006
      Log Koc:  6.352 

 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 = 0.576 (BCF = 3.765)
       log Kow used: 10.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.00511 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.226  hours
    Half-Life from Model Lake :      188.7  hours   (7.864 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       0.00887         0.89         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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