ChemSpider 2D Image | (1S,3S)-1-Hydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydro-7,12-tetraphenedione | C20H18O4

(1S,3S)-1-Hydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydro-7,12-tetraphenedione

  • Molecular FormulaC20H18O4
  • Average mass322.354 Da
  • Monoisotopic mass322.120514 Da
  • ChemSpider ID115987

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,3S)-1-Hydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydro-7,12-tetraphendion [German] [ACD/IUPAC Name]
(1S,3S)-1-Hydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydro-7,12-tetraphenedione [ACD/IUPAC Name]
(1S,3S)-1-Hydroxy-8-méthoxy-3-méthyl-1,2,3,4-tétrahydro-7,12-tétraphènedione [French] [ACD/IUPAC Name]
Benz[a]anthracene-7,12-dione, 1,2,3,4-tetrahydro-1-hydroxy-8-methoxy-3-methyl-, (1S,3S)- [ACD/Index Name]
(1S,3S)-1-HYDROXY-8-METHOXY-3-METHYL-1,2,3,4,7,12-HEXAHYDROTETRAPHENE-7,12-DIONE
(1S,3S)-1-HYDROXY-8-METHOXY-3-METHYL-1,2,3,4-TETRAHYDROTETRAPHENE-7,12-DIONE
130364-39-5 [RN]
Benz(a)anthracene-7,12-dione, 1,2,3,4-tetrahydro-1-hydroxy-8-methoxy-3-methyl-, (1S-cis)-
Rubiginone B1

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

Density: 1.3±0.1 g/cm3
Boiling Point: 558.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 204.7±23.6 °C
Index of Refraction: 1.635
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 327.35
ACD/KOC (pH 5.5): 2197.09
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 327.35
ACD/KOC (pH 7.4): 2197.09
Polar Surface Area: 64 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 246.9±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-012  (Modified Grain method)
    Subcooled liquid VP: 5.49E-010 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):  0.515
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33666 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.568E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -12.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9530
   Biowin2 (Non-Linear Model)     :   0.8128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4688  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3536
   Biowin6 (MITI Non-Linear Model):   0.1298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4425
 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):  7.32E-008 Pa (5.49E-010 mm Hg)
  Log Koa (Koawin est  ): 16.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41 
       Octanol/air (Koa) model:  1.29E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4884 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  123.9
      Log Koc:  2.093 

 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 = 1.747 (BCF = 55.86)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.217E+011  hours   (5.069E+009 days)
    Half-Life from Model Lake : 1.327E+012  hours   (5.53E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.000133        10.1         1000       
   Water     10.5            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.65            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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