ChemSpider 2D Image | benz(j)aceanthrylene | C20H12

benz(j)aceanthrylene

  • Molecular FormulaC20H12
  • Average mass252.309 Da
  • Monoisotopic mass252.093903 Da
  • ChemSpider ID94736

More details:

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

202-33-5 [RN]
benz(j)aceanthrylene
Benz[j]aceanthrylene [ACD/Index Name]
Cyclopenta[ij]tetraphen [German] [ACD/IUPAC Name]
Cyclopenta[ij]tetraphene [ACD/IUPAC Name]
Cyclopenta[ij]tétraphène [French] [ACD/IUPAC Name]
20619-13-0 [RN]
Benz[7,8]aceanthrylene|Cholanthrylene
BENZ[J]ACEANTHRYLENE(8CI,9CI)
Benzo(7,8)aceanthrylene
More...

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

844QXH8PK1 [DBID]
BRN 4247917 [DBID]
CCRIS 2269 [DBID]
UNII:844QXH8PK1 [DBID]
UNII-844QXH8PK1 [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: 498.5±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 73.8±0.8 kJ/mol
Flash Point: 247.1±13.7 °C
Index of Refraction: 1.839
Molar Refractivity: 86.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.73
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18334.82
ACD/KOC (pH 5.5): 39195.87
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18334.82
ACD/KOC (pH 7.4): 39195.87
Polar Surface Area: 0 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 196.4±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-008  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  0.007602
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-007  atm-m3/mole
   Group Method:   7.39E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.830E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -4.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0299
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8422  (months      )
   Biowin4 (Primary Survey Model) :   2.7815  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0561
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2653
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.0208
     BioHC Half-Life (days)     : 1049.0027

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000227 Pa (1.7E-006 mm Hg)
  Log Koa (Koawin est  ): 10.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  0.0224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.323 
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  0.642 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.5947 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.276 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.419 (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 = 4.142 (BCF = 1.386e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.259E+004  hours   (524.4 days)
    Half-Life from Model Lake : 1.374E+005  hours   (5727 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.00842         0.764        1000       
   Water     2.27            1.44e+003    1000       
   Soil      34.3            2.88e+003    1000       
   Sediment  63.5            1.3e+004     0          
     Persistence Time: 4.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement