ChemSpider 2D Image | (4aS,12bR)-8,10-Dimethoxy-2,5,5-trimethyl-3,4a,5,12b-tetrahydro-4H-dibenzo[c,g]chromene-7,12-dione | C22H24O5

(4aS,12bR)-8,10-Dimethoxy-2,5,5-trimethyl-3,4a,5,12b-tetrahydro-4H-dibenzo[c,g]chromene-7,12-dione

  • Molecular FormulaC22H24O5
  • Average mass368.423 Da
  • Monoisotopic mass368.162384 Da
  • ChemSpider ID116628

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4aS,12bR)-8,10-Dimethoxy-2,5,5-trimethyl-3,4a,5,12b-tetrahydro-4H-dibenzo[c,g]chromen-7,12-dion [German] [ACD/IUPAC Name]
(4aS,12bR)-8,10-Dimethoxy-2,5,5-trimethyl-3,4a,5,12b-tetrahydro-4H-dibenzo[c,g]chromene-7,12-dione [ACD/IUPAC Name]
(4aS,12bR)-8,10-Diméthoxy-2,5,5-triméthyl-3,4a,5,12b-tétrahydro-4H-dibenzo[c,g]chromène-7,12-dione [French] [ACD/IUPAC Name]
4H-Benzo(d)naphtho(2,3-b)pyran-7,12-dione, 3,4a,5,12b-tetrahydro-8,10-dimethoxy-2,5,5-trimethyl-, (4aS-cis)-
4H-Benzo[d]naphtho[2,3-b]pyran-7,12-dione, 3,4a,5,12b-tetrahydro-8,10-dimethoxy-2,5,5-trimethyl-, (4aS,12bR)- [ACD/Index Name]
(4AS,12BR)-8,10-DIMETHOXY-2,5,5-TRIMETHYL-3,4,4A,12B-TETRAHYDRO-6-OXATETRAPHENE-7,12-DIONE
(4AS,12BR)-8,10-DIMETHOXY-2,5,5-TRIMETHYL-4,4A,5,7,12,12B-HEXAHYDRO-3H-6-OXATETRAPHENE-7,12-DIONE
137109-43-4 [RN]
7-Demethylnaphterpin
Naphthgeranine A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 553.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 242.3±30.2 °C
Index of Refraction: 1.590
Molar Refractivity: 99.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1741.08
ACD/KOC (pH 5.5): 7267.35
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1741.08
ACD/KOC (pH 7.4): 7267.35
Polar Surface Area: 62 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 294.0±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 9.02E-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):  0.5584
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30653 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -9.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3183
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0030  (months      )
   Biowin4 (Primary Survey Model) :   3.2628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4001
   Biowin6 (MITI Non-Linear Model):   0.0509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0065
 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):  1.2E-005 Pa (9.02E-008 mm Hg)
  Log Koa (Koawin est  ): 13.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  17.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.5109 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.687500 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.894 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.7
      Log Koc:  2.372 

 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 = 2.006 (BCF = 101.5)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.144E+007  hours   (3.393E+006 days)
    Half-Life from Model Lake : 8.884E+008  hours   (3.702E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.00078         0.384        1000       
   Water     7.73            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  9.84            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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