ChemSpider 2D Image | (2E)-2-Benzylidene-8-methoxy-12a-methyl-3,4,4a,4b,5,6,10b,11,12,12a-decahydro-1(2H)-chrysenone | C27H30O2

(2E)-2-Benzylidene-8-methoxy-12a-methyl-3,4,4a,4b,5,6,10b,11,12,12a-decahydro-1(2H)-chrysenone

  • Molecular FormulaC27H30O2
  • Average mass386.526 Da
  • Monoisotopic mass386.224579 Da
  • ChemSpider ID5019217

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Benzyliden-8-methoxy-12a-methyl-3,4,4a,4b,5,6,10b,11,12,12a-decahydro-1(2H)-chrysenon [German] [ACD/IUPAC Name]
(2E)-2-Benzylidene-8-methoxy-12a-methyl-3,4,4a,4b,5,6,10b,11,12,12a-decahydro-1(2H)-chrysenone [ACD/IUPAC Name]
(2E)-2-Benzylidène-8-méthoxy-12a-méthyl-3,4,4a,4b,5,6,10b,11,12,12a-décahydro-1(2H)-chrysénone [French] [ACD/IUPAC Name]
1(2H)-Chrysenone, 3,4,4a,4b,5,6,10b,11,12,12a-decahydro-8-methoxy-12a-methyl-2-(phenylmethylene)-, (2E)- [ACD/Index Name]
(2E)-8-methoxy-12a-methyl-2-(phenylmethylidene)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 556.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 226.0±23.7 °C
Index of Refraction: 1.604
Molar Refractivity: 118.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.24
ACD/LogD (pH 5.5): 6.85
ACD/BCF (pH 5.5): 94739.59
ACD/KOC (pH 5.5): 126993.14
ACD/LogD (pH 7.4): 6.85
ACD/BCF (pH 7.4): 94739.59
ACD/KOC (pH 7.4): 126993.14
Polar Surface Area: 26 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 343.2±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) =  6.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-010  (Modified Grain method)
    Subcooled liquid VP: 4.72E-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):  0.005642
       log Kow used: 6.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0024e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.850E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.81  (KowWin est)
  Log Kaw used:  -6.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7558
   Biowin2 (Non-Linear Model)     :   0.6330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9246  (months      )
   Biowin4 (Primary Survey Model) :   3.0593  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0736
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2143
 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):  6.29E-006 Pa (4.72E-008 mm Hg)
  Log Koa (Koawin est  ): 13.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.477 
       Octanol/air (Koa) model:  4.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.7134 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.692E+006
      Log Koc:  6.228 

 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 = 4.546 (BCF = 3.512e+004)
       log Kow used: 6.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.441E+005  hours   (6003 days)
    Half-Life from Model Lake : 1.572E+006  hours   (6.549E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.74  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.00845         0.85         1000       
   Water     1.66            1.44e+003    1000       
   Soil      31.7            2.88e+003    1000       
   Sediment  66.6            1.3e+004     0          
     Persistence Time: 4.55e+003 hr

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