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ChemSpider 2D Image | benz(j)aceanthrylene, 1,2-dihydro-3,11-dimethyl- | C22H18

benz(j)aceanthrylene, 1,2-dihydro-3,11-dimethyl-

  • Molecular FormulaC22H18
  • Average mass282.378 Da
  • Monoisotopic mass282.140839 Da
  • ChemSpider ID86415

More details:






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

3,11-Dimethyl-1,2-dihydrocyclopenta[ij]tetraphen [German] [ACD/IUPAC Name]
3,11-Dimethyl-1,2-dihydrocyclopenta[ij]tetraphene [ACD/IUPAC Name]
3,11-Diméthyl-1,2-dihydrocyclopenta[ij]tétraphène [French] [ACD/IUPAC Name]
benz(j)aceanthrylene, 1,2-dihydro-3,11-dimethyl-
Benz[j]aceanthrylene, 1,2-dihydro-3,11-dimethyl- [ACD/Index Name]
3,11-dimethylcholanthrene
71765-96-3 [RN]
7450-68-2 [RN]

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

NSC31002 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 517.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 76.0±0.8 kJ/mol
Flash Point: 260.8±22.8 °C
Index of Refraction: 1.760
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.57
ACD/LogD (pH 5.5): 6.72
ACD/BCF (pH 5.5): 75138.93
ACD/KOC (pH 5.5): 107578.24
ACD/LogD (pH 7.4): 6.72
ACD/BCF (pH 7.4): 75138.93
ACD/KOC (pH 7.4): 107578.24
Polar Surface Area: 0 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 235.7±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) =  7.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-008  (Modified Grain method)
    Subcooled liquid VP: 4.95E-007 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):  0.0003913
       log Kow used: 7.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00020389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-006  atm-m3/mole
   Group Method:   3.22E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.60  (KowWin est)
  Log Kaw used:  -3.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1745
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4764  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4640  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0907
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9145
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.6418
     BioHC Half-Life (days)     : 438.3786

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.6E-005 Pa (4.95E-007 mm Hg)
  Log Koa (Koawin est  ): 11.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  0.0729 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.621 
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  0.854 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7425 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.151E+006
      Log Koc:  6.333 

 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 = 3.991 (BCF = 9795)
       log Kow used: 7.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3057  hours   (127.4 days)
    Half-Life from Model Lake : 3.349E+004  hours   (1396 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00538         1.27         1000       
   Water     0.767           4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.1            3.89e+004    0          
     Persistence Time: 1.07e+004 hr




                    

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