ChemSpider 2D Image | (2aS,3R)-3-Methyl-1,2-dihydrocyclopenta[ij]tetraphene-2a,3(3H)-diol | C21H18O2

(2aS,3R)-3-Methyl-1,2-dihydrocyclopenta[ij]tetraphene-2a,3(3H)-diol

  • Molecular FormulaC21H18O2
  • Average mass302.366 Da
  • Monoisotopic mass302.130676 Da
  • ChemSpider ID131715

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2aS,3R)-3-Methyl-1,2-dihydrocyclopenta[ij]tetraphen-2a,3(3H)-diol [German] [ACD/IUPAC Name]
(2aS,3R)-3-Methyl-1,2-dihydrocyclopenta[ij]tetraphene-2a,3(3H)-diol [ACD/IUPAC Name]
(2aS,3R)-3-Méthyl-1,2-dihydrocyclopenta[ij]tétraphène-2a,3(3H)-diol [French] [ACD/IUPAC Name]
Benz[j]aceanthrylene-2a,3(3H)-diol, 1,2-dihydro-3-methyl-, (2aS,3R)- [ACD/Index Name]
3-Methylcholanthrene-cis-2a,3-diol
68688-84-6 [RN]
Benz(j)aceanthrylene-2a,3(3H)-diol, 1,2-dihydro-3-methyl-, cis-
cis-1,2-Dihydro-3-methylbenz(j)aceanthrylene-2a,3(3H)-diol
cis-2a,3-Dihydroxy-3-methylcholanthrene
cis-2-α,3-Dihydrodihydroxy-3-methylcholanthrene

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

Density: 1.4±0.1 g/cm3
Boiling Point: 526.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 250.1±24.7 °C
Index of Refraction: 1.799
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 773.61
ACD/KOC (pH 5.5): 4066.38
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 773.61
ACD/KOC (pH 7.4): 4066.36
Polar Surface Area: 40 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 73.3±3.0 dyne/cm
Molar Volume: 218.9±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-012  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  0.3015
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.303E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -9.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2904
   Biowin2 (Non-Linear Model)     :   0.0155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0319  (months      )
   Biowin4 (Primary Survey Model) :   3.0361  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0178
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9688
 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):  6.45E-008 Pa (4.84E-010 mm Hg)
  Log Koa (Koawin est  ): 13.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.5 
       Octanol/air (Koa) model:  3.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.2979 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.347 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  2754
      Log Koc:  3.440 

 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 = 2.443 (BCF = 277.4)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.427E+007  hours   (1.844E+006 days)
    Half-Life from Model Lake : 4.829E+008  hours   (2.012E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.0441          2.23         1000       
   Water     11.9            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  4.33            1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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