ChemSpider 2D Image | 1,3,7-Trihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydro-12(1H)-tetraphenone | C20H20O5

1,3,7-Trihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydro-12(1H)-tetraphenone

  • Molecular FormulaC20H20O5
  • Average mass340.370 Da
  • Monoisotopic mass340.131073 Da
  • ChemSpider ID112189

More details:

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

1,3,7-Trihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydro-12(1H)-tetraphenon [German] [ACD/IUPAC Name]
1,3,7-Trihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydro-12(1H)-tetraphenone [ACD/IUPAC Name]
1,3,7-Trihydroxy-8-méthoxy-3-méthyl-2,3,4,7-tétrahydro-12(1H)-tétraphénone [French] [ACD/IUPAC Name]
Benz(a)anthracen-12(1H)-one, 2,3,4,7-tetrahydro-1,3,7-trihydroxy-8-methoxy-3-methyl-
Benz[a]anthracen-12(1H)-one, 2,3,4,7-tetrahydro-1,3,7-trihydroxy-8-methoxy-3-methyl- [ACD/Index Name]
1,3,7-Trihydroxy-8-methoxy-3-methyl-1,2,4,7-tetrahydrobenzo[a]anthracen-12-one
135635-82-4 [RN]
SM 196A
SM-196 A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 590.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 215.0±23.6 °C
Index of Refraction: 1.677
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.67
ACD/KOC (pH 5.5): 135.32
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.67
ACD/KOC (pH 7.4): 135.32
Polar Surface Area: 87 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 68.6±3.0 dyne/cm
Molar Volume: 242.8±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-014  (Modified Grain method)
    Subcooled liquid VP: 5.56E-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):  5.603
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.645E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -12.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9124
   Biowin2 (Non-Linear Model)     :   0.7427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3888
   Biowin6 (MITI Non-Linear Model):   0.1883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2584
 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):  7.41E-010 Pa (5.56E-012 mm Hg)
  Log Koa (Koawin est  ): 15.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E+003 
       Octanol/air (Koa) model:  451 
   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 =  47.9190 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.679 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    :  97.3
      Log Koc:  1.988 

 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 = 0.256 (BCF = 1.802)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.79E+011  hours   (1.579E+010 days)
    Half-Life from Model Lake : 4.135E+012  hours   (1.723E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.00553         5.36         1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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