ChemSpider 2D Image | 3H-Benzo[cd]pyrene | C19H12

3H-Benzo[cd]pyrene

  • Molecular FormulaC19H12
  • Average mass240.299 Da
  • Monoisotopic mass240.093903 Da
  • ChemSpider ID228171

More details:






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

3H-Benzo[cd]pyren [German] [ACD/IUPAC Name]
3H-Benzo[cd]pyrene [ACD/Index Name] [ACD/IUPAC Name]
3H-Benzo[cd]pyrène [French] [ACD/IUPAC Name]
191-35-5 [RN]
21888-92-6 [RN]

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

NSC90721 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 450.6±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: 217.7±15.9 °C
Index of Refraction: 1.877
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.96
ACD/BCF (pH 5.5): 19993.68
ACD/KOC (pH 5.5): 41702.81
ACD/LogD (pH 7.4): 5.96
ACD/BCF (pH 7.4): 19993.68
ACD/KOC (pH 7.4): 41702.81
Polar Surface Area: 0 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 184.4±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-006  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  0.02801
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.863E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -3.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6331
   Biowin2 (Non-Linear Model)     :   0.4004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0890
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1287
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4638
     BioHC Half-Life (days)     :  29.0937

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0032 Pa (2.4E-005 mm Hg)
  Log Koa (Koawin est  ): 8.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000937 
       Octanol/air (Koa) model:  0.000164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0328 
       Mackay model           :  0.0698 
       Octanol/air (Koa) model:  0.013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.7892 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.575 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   761.397461 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.167 Min
   Fraction sorbed to airborne particulates (phi): 0.0513 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.266E+005
      Log Koc:  5.630 

 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 = 3.691 (BCF = 4909)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      51.18  hours   (2.132 days)
    Half-Life from Model Lake :      688.3  hours   (28.68 days)

 Removal In Wastewater Treatment:
    Total removal:              90.35  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.55  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000851        0.0347       1000       
   Water     5.66            900          1000       
   Soil      42.2            1.8e+003     1000       
   Sediment  52.1            8.1e+003     0          
     Persistence Time: 2.05e+003 hr




                    

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