ChemSpider 2D Image | (4aS,12bR)-8,10-Dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4a,5,12b-tetrahydro-4H-dibenzo[c,g]chromene-7,12-dione | C20H20O6

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

  • Molecular FormulaC20H20O6
  • Average mass356.369 Da
  • Monoisotopic mass356.125977 Da
  • ChemSpider ID116629
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4aS,12bR)-8,10-Dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4a,5,12b-tetrahydro-4H-dibenzo[c,g]chromen-7,12-dion [German] [ACD/IUPAC Name]
(4aS,12bR)-8,10-Dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4a,5,12b-tetrahydro-4H-dibenzo[c,g]chromene-7,12-dione [ACD/IUPAC Name]
(4aS,12bR)-8,10-Dihydroxy-2-(hydroxyméthyl)-5,5-diméthyl-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-dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-, (4aS-cis)-
4H-Benzo[d]naphtho[2,3-b]pyran-7,12-dione, 3,4a,5,12b-tetrahydro-8,10-dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-, (4aS,12bR)- [ACD/Index Name]
(4AS,12BR)-8,10-DIHYDROXY-2-(HYDROXYMETHYL)-5,5-DIMETHYL-3,4,4A,12B-TETRAHYDRO-6-OXATETRAPHENE-7,12-DIONE
(4AS,12BR)-8,10-DIHYDROXY-2-(HYDROXYMETHYL)-5,5-DIMETHYL-4,4A,5,7,12,12B-HEXAHYDRO-3H-6-OXATETRAPHENE-7,12-DIONE
137109-44-5 [RN]
NAPHTHGERANIN B
Naphthgeranine B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 603.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 218.9±25.0 °C
Index of Refraction: 1.679
Molar Refractivity: 91.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 228.43
ACD/KOC (pH 5.5): 1641.72
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 18.73
ACD/KOC (pH 7.4): 134.61
Polar Surface Area: 104 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 74.2±5.0 dyne/cm
Molar Volume: 241.5±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-014  (Modified Grain method)
    Subcooled liquid VP: 7.53E-012 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):  285.8
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.957E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -16.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4506
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4186  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3833
   Biowin6 (MITI Non-Linear Model):   0.0536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8036
 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):  1E-009 Pa (7.53E-012 mm Hg)
  Log Koa (Koawin est  ): 18.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99E+003 
       Octanol/air (Koa) model:  1.92E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.2792 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.748 Min
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.33
      Log Koc:  1.853 

 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 = -0.037 (BCF = 0.9175)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.611E+014  hours   (2.338E+013 days)
    Half-Life from Model Lake : 6.121E+015  hours   (2.55E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       2.83e-006       0.33         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

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