ChemSpider 2D Image | (3S,4aS,12bR)-3,8,10-Trihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4a,5,12b-tetrahydro-4H-dibenzo[c,g]chromene-7,12-dione | C20H20O7

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

  • Molecular FormulaC20H20O7
  • Average mass372.369 Da
  • Monoisotopic mass372.120911 Da
  • ChemSpider ID116630
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3S,4aS,12bR)-3,8,10-Trihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4a,5,12b-tetrahydro-4H-dibenzo[c,g]chromen-7,12-dion [German] [ACD/IUPAC Name]
(3S,4aS,12bR)-3,8,10-Trihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4a,5,12b-tetrahydro-4H-dibenzo[c,g]chromene-7,12-dione [ACD/IUPAC Name]
(3S,4aS,12bR)-3,8,10-Trihydroxy-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-3,8,10-trihydroxy-2-(hydroxymethyl)-5,5-dimethyl-, (3S,4aS,12bR)- [ACD/Index Name]
(3S,4AS,12BR)-3,8,10-TRIHYDROXY-2-(HYDROXYMETHYL)-5,5-DIMETHYL-3,4,4A,12B-TETRAHYDRO-6-OXATETRAPHENE-7,12-DIONE
(3S,4AS,12BR)-3,8,10-TRIHYDROXY-2-(HYDROXYMETHYL)-5,5-DIMETHYL-4,4A,5,7,12,12B-HEXAHYDRO-3H-6-OXATETRAPHENE-7,12-DIONE
137109-45-6 [RN]
4H-Benzo(d)naphtho(2,3-b)pyran-7,12-dione, 3,4a,5,12b-tetrahydro-3,8,10-trihydroxy-2-(hydroxymethyl)-5,5-dimethyl-, (3S-(3α,4aα,12bα))-
Naphthgeranine C

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

Density: 1.6±0.1 g/cm3
Boiling Point: 656.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 237.9±25.0 °C
Index of Refraction: 1.701
Molar Refractivity: 92.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 51.45
ACD/KOC (pH 5.5): 564.09
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 4.05
ACD/KOC (pH 7.4): 44.38
Polar Surface Area: 124 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 83.5±5.0 dyne/cm
Molar Volume: 239.4±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-016  (Modified Grain method)
    Subcooled liquid VP: 1.42E-013 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):  653.5
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.414e+005 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 :   7.20E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.726E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -17.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6017
   Biowin2 (Non-Linear Model)     :   0.0136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5432  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4895
   Biowin6 (MITI Non-Linear Model):   0.0633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5114
 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):  1.89E-011 Pa (1.42E-013 mm Hg)
  Log Koa (Koawin est  ): 19.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+005 
       Octanol/air (Koa) model:  3.81E+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 = 331.6220 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.223 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    :  10
      Log Koc:  1.000 

 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 = -0.909 (BCF = 0.1233)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.569E+016  hours   (6.538E+014 days)
    Half-Life from Model Lake : 1.712E+017  hours   (7.133E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       8.29e-006       0.327        1000       
   Water     29.7            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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