ChemSpider 2D Image | (7R,8R)-6-Fluoro-7,8-dihydrobenzo[pqr]tetraphene-7,8-diol | C20H13FO2

(7R,8R)-6-Fluoro-7,8-dihydrobenzo[pqr]tetraphene-7,8-diol

  • Molecular FormulaC20H13FO2
  • Average mass304.314 Da
  • Monoisotopic mass304.089966 Da
  • ChemSpider ID132322
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(7R,8R)-6-Fluor-7,8-dihydrobenzo[pqr]tetraphen-7,8-diol [German] [ACD/IUPAC Name]
(7R,8R)-6-Fluoro-7,8-dihydrobenzo[pqr]tetraphene-7,8-diol [ACD/IUPAC Name]
(7R,8R)-6-Fluoro-7,8-dihydrobenzo[pqr]tétraphène-7,8-diol [French] [ACD/IUPAC Name]
Benzo[a]pyrene-7,8-diol, 6-fluoro-7,8-dihydro-, (7R,8R)- [ACD/Index Name]
(7R-trans)-6-Fluoro-7,8-dihydrobenzo(a)pyrene-7,8-diol
6-Fluoro-7,8-dihydrobenzo(a)pyrene-7,8-diol (7R-trans)-
85552-36-9 [RN]
Benzo(a)pyrene-7,8-diol, 6-fluoro-7,8-dihydro-, (7R-trans)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 532.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 275.7±30.1 °C
Index of Refraction: 1.884
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 729.64
ACD/KOC (pH 5.5): 3899.53
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 729.63
ACD/KOC (pH 7.4): 3899.49
Polar Surface Area: 40 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 74.2±3.0 dyne/cm
Molar Volume: 200.3±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-013  (Modified Grain method)
    Subcooled liquid VP: 7.93E-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):  0.2271
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2051 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 :   5.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.486E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -9.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5472
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6403  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9788  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2190
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3591
 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):  1.06E-008 Pa (7.93E-011 mm Hg)
  Log Koa (Koawin est  ): 13.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  284 
       Octanol/air (Koa) model:  19.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.0298 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.027 Hrs
   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
   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    :  3321
      Log Koc:  3.521 

 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 = 2.544 (BCF = 349.7)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.015E+008  hours   (8.394E+006 days)
    Half-Life from Model Lake : 2.198E+009  hours   (9.157E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.00909         1.02         1000       
   Water     5.93            4.32e+003    1000       
   Soil      89.7            8.64e+003    1000       
   Sediment  4.39            3.89e+004    0          
     Persistence Time: 4.87e+003 hr




                    

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