ChemSpider 2D Image | CHOLANTHRENE | C20H14

CHOLANTHRENE

  • Molecular FormulaC20H14
  • Average mass254.325 Da
  • Monoisotopic mass254.109543 Da
  • ChemSpider ID9769

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Featured data source



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

1,2-Dihydrocyclopenta[ij]tetraphen [German] [ACD/IUPAC Name]
1,2-Dihydrocyclopenta[ij]tetraphene [ACD/IUPAC Name]
1,2-Dihydrocyclopenta[ij]tétraphène [French] [ACD/IUPAC Name]
1,2-Dihydroxybenz[i]aceanthrylene
207-528-2 [EINECS]
479-23-2 [RN]
Benz[j]aceanthrylene, 1,2-dihydro- [ACD/Index Name]
CHOLANTHRENE
1,2-Dihydro-benzo[j]aceanthrylene
1,2-Dihydroxybenz(j)aceanthrylene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

429L45KABE [DBID]
BRN 1965625 [DBID]
HSDB 2809 [DBID]
UNII:429L45KABE [DBID]
UNII-429L45KABE [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 495.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 73.3±0.8 kJ/mol
Flash Point: 245.3±14.5 °C
Index of Refraction: 1.806
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21545.25
ACD/KOC (pH 5.5): 43994.54
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 21545.25
ACD/KOC (pH 7.4): 43994.54
Polar Surface Area: 0 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 203.1±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-008  (Modified Grain method)
    MP  (exp database):  174 deg C
    Subcooled liquid VP: 1.85E-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):  0.004854
       log Kow used: 6.50 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0035 mg/L (27 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020639 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-006  atm-m3/mole
   Group Method:   2.81E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.654E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -3.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0785
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6881  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6415  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0737
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3618
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.8072
     BioHC Half-Life (days)     : 641.4899

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000247 Pa (1.85E-006 mm Hg)
  Log Koa (Koawin est  ): 10.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.00706 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.305 
       Mackay model           :  0.493 
       Octanol/air (Koa) model:  0.361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.8371 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.399 (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 = 4.307 (BCF = 2.03e+004)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3324  hours   (138.5 days)
    Half-Life from Model Lake :  3.64E+004  hours   (1517 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.00751         1.68         1000       
   Water     1.04            4.32e+003    1000       
   Soil      42.8            8.64e+003    1000       
   Sediment  56.2            3.89e+004    0          
     Persistence Time: 1.01e+004 hr




                    

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