ChemSpider 2D Image | (7R,8S,9R,10S)-7,8,9,10-Tetrahydrobenzo[pqr]tetraphene-7,8,9,10-tetrol | C20H16O4

(7R,8S,9R,10S)-7,8,9,10-Tetrahydrobenzo[pqr]tetraphene-7,8,9,10-tetrol

  • Molecular FormulaC20H16O4
  • Average mass320.339 Da
  • Monoisotopic mass320.104858 Da
  • ChemSpider ID96998

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

rel-(7β,8α,9α,10β)-Benzo(a)pyrene-7,8,9,10-tetrol
(7R,8S,9R,10S)-7,8,9,10-Tetrahydrobenzo[pqr]tetraphen-7,8,9,10-tetrol [German] [ACD/IUPAC Name]
(7R,8S,9R,10S)-7,8,9,10-Tetrahydrobenzo[pqr]tetraphene-7,8,9,10-tetrol [ACD/IUPAC Name]
(7R,8S,9R,10S)-7,8,9,10-Tétrahydrobenzo[pqr]tétraphène-7,8,9,10-tétrol [French] [ACD/IUPAC Name]
Benzo(a)pyrene-7,8,9,10-tetrol, 7,8,9,10-tetrahydro-, (7R,8S,9R,10S)-rel-
Benzo[a]pyrene-7,8,9,10-tetrol, 7,8,9,10-tetrahydro-, (7R,8S,9R,10S)- [ACD/Index Name]
(7R,8S,9R,10S)-rel-7,8,9,10-Tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol
(7α,8β,9β,10α)-7,8,9,10-Tetrahydrobenzo(a)pyrene-7,8,9,10-tetrol
61490-66-2 [RN]
62697-19-2 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 589.8±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: 283.2±24.7 °C
Index of Refraction: 1.959
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 100.05
ACD/KOC (pH 5.5): 940.55
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 100.05
ACD/KOC (pH 7.4): 940.54
Polar Surface Area: 81 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 88.1±3.0 dyne/cm
Molar Volume: 196.8±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-016  (Modified Grain method)
    Subcooled liquid VP: 8.99E-014 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):  7.272
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1094.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.127E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -12.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5727
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3318  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2011  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4748
   Biowin6 (MITI Non-Linear Model):   0.1856
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7488
 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):  1.2E-011 Pa (8.99E-014 mm Hg)
  Log Koa (Koawin est  ): 14.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E+005 
       Octanol/air (Koa) model:  93.8 
   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 = 180.5566 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.711 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    :  5491
      Log Koc:  3.740 

 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 = 1.101 (BCF = 12.63)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.485E+010  hours   (3.119E+009 days)
    Half-Life from Model Lake : 8.166E+011  hours   (3.402E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.0642          1.42         1000       
   Water     24              900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.149           8.1e+003     0          
     Persistence Time: 965 hr

Click to predict properties on the Chemicalize site


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