ChemSpider 2D Image | METHYLCHOLANTHRENE | C21H16

METHYLCHOLANTHRENE

  • Molecular FormulaC21H16
  • Average mass268.352 Da
  • Monoisotopic mass268.125214 Da
  • ChemSpider ID264105

More details:






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

(-)-1-Methylcholanthrene
(+)-1-Methylcholanthrene
1-Methyl-1,2-dihydrocyclopenta[ij]tetraphen [German] [ACD/IUPAC Name]
1-Methyl-1,2-dihydrocyclopenta[ij]tetraphene [ACD/IUPAC Name]
1-Méthyl-1,2-dihydrocyclopenta[ij]tétraphène [French] [ACD/IUPAC Name]
Benz(j)aceanthrylene, 1,2-dihydromethyl-
Benz[j]aceanthrylene, 1,2-dihydro-1-methyl- [ACD/Index Name]
METHYLCHOLANTHRENE [Wiki]
13728-62-6 [RN]
14146-17-9 [RN]
More...

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

AI3-19011 [DBID]
NSC171446 [DBID]
NSC171447 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 493.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 73.1±0.8 kJ/mol
Flash Point: 245.4±14.5 °C
Index of Refraction: 1.763
Molar Refractivity: 92.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 38519.11
ACD/KOC (pH 5.5): 66682.27
ACD/LogD (pH 7.4): 6.34
ACD/BCF (pH 7.4): 38519.11
ACD/KOC (pH 7.4): 66682.27
Polar Surface Area: 0 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 223.1±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.001781
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00065924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-006  atm-m3/mole
   Group Method:   3.88E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.812E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -3.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0718
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6571  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6213  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0691
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4009
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.5152
     BioHC Half-Life (days)     : 327.5006

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 10.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.528 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.4238 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.301E+006
      Log Koc:  6.114 

 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 = 4.629 (BCF = 4.256e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2474  hours   (103.1 days)
    Half-Life from Model Lake : 2.712E+004  hours   (1130 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.00736         1.72         1000       
   Water     0.858           4.32e+003    1000       
   Soil      41              8.64e+003    1000       
   Sediment  58.1            3.89e+004    0          
     Persistence Time: 1.05e+004 hr




                    

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