ChemSpider 2D Image | 9,10-dihydrobenzo[a]pyrene | C20H14


  • Molecular FormulaC20H14
  • Average mass254.325 Da
  • Monoisotopic mass254.109543 Da
  • ChemSpider ID26602

More details:

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

17573-15-8 [RN]
9,10-Dihydrobenzo[pqr]tetraphen [German] [ACD/IUPAC Name]
9,10-Dihydrobenzo[pqr]tetraphene [ACD/IUPAC Name]
9,10-Dihydrobenzo[pqr]tétraphène [French] [ACD/IUPAC Name]
Benzo[a]pyrene, 9,10-dihydro- [ACD/Index Name]
Benzo(a)pyrene, 9,10-dihydro-

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

BRN 1967919 [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) =  6.66
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  376.57  (Adapted Stein & Brown method)
        Melting Pt (deg C):  140.24  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.1E-006  (Modified Grain method)
        Subcooled liquid VP: 3.06E-005 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):  0.04574
           log Kow used: 6.66 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0036709 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   Incomplete
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.536E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Can Not Estimate (can not calculate HenryLC)
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6265
       Biowin2 (Non-Linear Model)     :   0.3537
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6371  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4808  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0629
       Biowin6 (MITI Non-Linear Model):   0.0222
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2049
     Ready Biodegradability Prediction:   NO
     Hydrocarbon Biodegradation (BioHCwin v1.01):
         LOG BioHC Half-Life (days) :   1.9484
         BioHC Half-Life (days)     :  88.8047
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.00408 Pa (3.06E-005 mm Hg)
      Log Koa (): not available
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000735 
           Octanol/air (Koa) model:  not available
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0259 
           Mackay model           :  0.0556 
           Octanol/air (Koa) model:  not available
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 411.8446 E-12 cm3/molecule-sec
          Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    18.699 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    46.042500 E-17 cm3/molecule-sec
          Half-Life =     0.025 Days (at 7E11 mol/cm3)
          Half-Life =     35.842 Min
       Fraction sorbed to airborne particulates (phi): 0.0407 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.773E+005
          Log Koc:  5.679 
     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 = 4.430 (BCF = 2.691e+004)
           log Kow used: 6.66 (estimated)
     Volatilization from Water:
        Henry LC:  1.54E-005 atm-m3/mole  (calculated from VP/WS)
        Half-Life from Model River:       62.4  hours   (2.6 days)
        Half-Life from Model Lake :      814.4  hours   (33.94 days)
     Removal In Wastewater Treatment:
        Total removal:              93.62  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.84  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       0.00509         0.305        1000       
       Water     2.44            900          1000       
       Soil      30              1.8e+003     1000       
       Sediment  67.6            8.1e+003     0          
         Persistence Time: 2.89e+003 hr

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