ChemSpider 2D Image | (7R,8R)-7,8-Dihydrobenzo[pqr]tetraphene-3,7,8-triol | C20H14O3

(7R,8R)-7,8-Dihydrobenzo[pqr]tetraphene-3,7,8-triol

  • Molecular FormulaC20H14O3
  • Average mass302.323 Da
  • Monoisotopic mass302.094299 Da
  • ChemSpider ID112987
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(7R,8R)-7,8-Dihydrobenzo[pqr]tetraphen-3,7,8-triol [German] [ACD/IUPAC Name]
(7R,8R)-7,8-Dihydrobenzo[pqr]tetraphene-3,7,8-triol [ACD/IUPAC Name]
(7R,8R)-7,8-Dihydrobenzo[pqr]tétraphène-3,7,8-triol [French] [ACD/IUPAC Name]
Benzo[a]pyrene-3,7,8-triol, 7,8-dihydro-, (7R,8R)- [ACD/Index Name]
3-hydroxy-7,8-dihydro-7,8-dihydroxybenzo(a)pyrene
3-HYDROXY-7,8-DIHYDRO-7,8-DIHYDROXYBENZO[A]PYRENE
99346-47-1 [RN]
trans-3,7,8-Trihydroxy-7,8-dihydrobenzo(a)pyrene

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

CCRIS 4542 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 613.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 297.7±26.1 °C
Index of Refraction: 1.950
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 186.39
ACD/KOC (pH 5.5): 1468.10
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 184.70
ACD/KOC (pH 7.4): 1454.83
Polar Surface Area: 61 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 88.0±3.0 dyne/cm
Molar Volume: 194.5±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-014  (Modified Grain method)
    Subcooled liquid VP: 5.05E-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):  3.382
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.893E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -13.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3796
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1080  (months      )
   Biowin4 (Primary Survey Model) :   3.0079  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2718
   Biowin6 (MITI Non-Linear Model):   0.0645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4398
 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):  6.73E-010 Pa (5.05E-012 mm Hg)
  Log Koa (Koawin est  ): 17.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E+003 
       Octanol/air (Koa) model:  4.5E+004 
   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 = 273.5234 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.155 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  3253
      Log Koc:  3.512 

 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 = 2.020 (BCF = 104.6)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.252E+012  hours   (9.384E+010 days)
    Half-Life from Model Lake : 2.457E+013  hours   (1.024E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.000559        0.64         1000       
   Water     9.3             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.864           1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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