ChemSpider 2D Image | (7R,12S)-7,12-Dimethyl-7,12-dihydro-7,12-tetraphenediol | C20H18O2

(7R,12S)-7,12-Dimethyl-7,12-dihydro-7,12-tetraphenediol

  • Molecular FormulaC20H18O2
  • Average mass290.356 Da
  • Monoisotopic mass290.130676 Da
  • ChemSpider ID97720

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(7R,12S)-7,12-Dimethyl-7,12-dihydro-7,12-tetraphendiol [German] [ACD/IUPAC Name]
(7R,12S)-7,12-Dimethyl-7,12-dihydro-7,12-tetraphenediol [ACD/IUPAC Name]
(7R,12S)-7,12-Diméthyl-7,12-dihydro-7,12-tétraphènediol [French] [ACD/IUPAC Name]
Benz[a]anthracene-7,12-diol, 7,12-dihydro-7,12-dimethyl-, (7R,12S)- [ACD/Index Name]
(7r,12s)-7,12-dimethyl-7,12-dihydrotetraphene-7,12-diol
55125-19-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 508.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 241.6±23.3 °C
Index of Refraction: 1.694
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 477.74
ACD/KOC (pH 5.5): 2879.84
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 477.74
ACD/KOC (pH 7.4): 2879.83
Polar Surface Area: 40 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 231.0±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-011  (Modified Grain method)
    Subcooled liquid VP: 4.03E-009 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):  0.3085
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -8.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2415
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1333  (months      )
   Biowin4 (Primary Survey Model) :   3.1219  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0665
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9458
 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):  5.37E-007 Pa (4.03E-009 mm Hg)
  Log Koa (Koawin est  ): 12.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58 
       Octanol/air (Koa) model:  1.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.5563 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1363
      Log Koc:  3.135 

 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 = 2.497 (BCF = 314.1)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.232E+007  hours   (9.3E+005 days)
    Half-Life from Model Lake : 2.435E+008  hours   (1.015E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.0339          4.04         1000       
   Water     9.79            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  4.23            1.3e+004     0          
     Persistence Time: 2.4e+003 hr

Click to predict properties on the Chemicalize site


Advertisement