ChemSpider 2D Image | (7S,8S)-8-Methyl-7,8-dihydrobenzo[pqr]tetraphene-7,8-diol | C21H16O2

(7S,8S)-8-Methyl-7,8-dihydrobenzo[pqr]tetraphene-7,8-diol

  • Molecular FormulaC21H16O2
  • Average mass300.350 Da
  • Monoisotopic mass300.115021 Da
  • ChemSpider ID114276

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(7S,8S)-8-Methyl-7,8-dihydrobenzo[pqr]tetraphen-7,8-diol [German] [ACD/IUPAC Name]
(7S,8S)-8-Methyl-7,8-dihydrobenzo[pqr]tetraphene-7,8-diol [ACD/IUPAC Name]
(7S,8S)-8-Méthyl-7,8-dihydrobenzo[pqr]tétraphène-7,8-diol [French] [ACD/IUPAC Name]
Benzo[a]pyrene-7,8-diol, 7,8-dihydro-8-methyl-, (7S,8S)- [ACD/Index Name]
7,8-Ddmbp
7,8-dihydroxy-7,8-dihydro-8-methylbenzo(a)pyrene
7,8-DIHYDROXY-7,8-DIHYDRO-8-METHYLBENZO[A]PYRENE
89524-80-1 [RN]
Benzo(a)pyrene-7,8-diol, 7,8-dihydro-8-methyl-, trans-
trans-7,8-Dihydroxy-7,8-dihydro-8-methylbenzo(a)pyrene

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

Density: 1.4±0.1 g/cm3
Boiling Point: 542.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 259.8±24.7 °C
Index of Refraction: 1.860
Molar Refractivity: 96.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1362.59
ACD/KOC (pH 5.5): 6097.84
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1362.58
ACD/KOC (pH 7.4): 6097.83
Polar Surface Area: 40 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 71.8±3.0 dyne/cm
Molar Volume: 214.5±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-013  (Modified Grain method)
    Subcooled liquid VP: 6.5E-011 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):  0.1457
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58405 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 :   5.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.807E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -9.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0779
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6839  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6882  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1161
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3224
 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):  8.67E-009 Pa (6.5E-011 mm Hg)
  Log Koa (Koawin est  ): 14.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  346 
       Octanol/air (Koa) model:  30.8 
   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 = 162.4261 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.790 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    :  2923
      Log Koc:  3.466 

 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 = 2.739 (BCF = 547.8)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.762E+008  hours   (7.34E+006 days)
    Half-Life from Model Lake : 1.922E+009  hours   (8.007E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.0117          1.41         1000       
   Water     5.47            4.32e+003    1000       
   Soil      86.8            8.64e+003    1000       
   Sediment  7.74            3.89e+004    0          
     Persistence Time: 5.13e+003 hr

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