ChemSpider 2D Image | 7,8-Dihydrobenzo[a]pyrene | C20H14

7,8-Dihydrobenzo[a]pyrene

  • Molecular FormulaC20H14
  • Average mass254.325 Da
  • Monoisotopic mass254.109543 Da
  • ChemSpider ID26604

More details:

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

17573-23-8 [RN]
7,8-Dihydrobenzo[a]pyrene
7,8-Dihydrobenzo[pqr]tetraphen [German] [ACD/IUPAC Name]
7,8-Dihydrobenzo[pqr]tetraphene [ACD/IUPAC Name]
7,8-Dihydrobenzo[pqr]tétraphène [French] [ACD/IUPAC Name]
Benzo[a]pyrene, 7,8-dihydro- [ACD/Index Name]
cis-7,8-Dihydrobenzo(a)pyrene
3-05-00-02471 [Beilstein]
7,8-dihydrobenzo(a)pyrene
Benzo(a)pyrene, 7,8-dihydro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1965497 [DBID]
CCRIS 968 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 450.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 68.2±0.8 kJ/mol
Flash Point: 218.9±15.9 °C
Index of Refraction: 1.831
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 31847.66
ACD/KOC (pH 5.5): 58195.16
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 31847.66
ACD/KOC (pH 7.4): 58195.16
Polar Surface Area: 0 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 62.1±3.0 dyne/cm
Molar Volume: 202.1±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-008  (Modified Grain method)
    Subcooled liquid VP: 1.9E-006 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):  0.003413
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001808 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-006  atm-m3/mole
   Group Method:   2.45E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.324E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -3.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0238
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7629  (months      )
   Biowin4 (Primary Survey Model) :   2.7100  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0023
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3162
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.2031
     BioHC Half-Life (days)     : 1596.1277

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000253 Pa (1.9E-006 mm Hg)
  Log Koa (Koawin est  ): 10.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.00885 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.3 
       Mackay model           :  0.486 
       Octanol/air (Koa) model:  0.415 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.4876 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 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): 0.393 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.868E+005
      Log Koc:  5.896 

 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 = 4.445 (BCF = 2.789e+004)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3813  hours   (158.9 days)
    Half-Life from Model Lake : 4.173E+004  hours   (1739 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.00996         0.958        1000       
   Water     1.77            1.44e+003    1000       
   Soil      31.7            2.88e+003    1000       
   Sediment  66.5            1.3e+004     0          
     Persistence Time: 4.46e+003 hr

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