ChemSpider 2D Image | Methyl benzo[c]chrysene-5-carboxylate | C24H16O2

Methyl benzo[c]chrysene-5-carboxylate

  • Molecular FormulaC24H16O2
  • Average mass336.383 Da
  • Monoisotopic mass336.115021 Da
  • ChemSpider ID1376611

More details:

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

Benzo[c]chrysène-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[c]chrysene-5-carboxylic acid, methyl ester [ACD/Index Name]
Methyl benzo[c]chrysene-5-carboxylate [ACD/IUPAC Name]
Methyl-benzo[c]chrysen-5-carboxylat [German] [ACD/IUPAC Name]
16147-14-1 [RN]
AC1LWSYQ
AGN-PC-0K8Q42
DZHCVEWERBQRRB-UHFFFAOYSA-N
MCULE-8711124969
methyl benzo[c]chrysene-13-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AB-131/42301669 [DBID]
ZINC02077651 [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: 576.3±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 259.8±6.2 °C
    Index of Refraction: 1.768
    Molar Refractivity: 109.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 7.12
    ACD/LogD (pH 5.5): 7.09
    ACD/BCF (pH 5.5): 144826.06
    ACD/KOC (pH 5.5): 172072.36
    ACD/LogD (pH 7.4): 7.09
    ACD/BCF (pH 7.4): 144826.06
    ACD/KOC (pH 7.4): 172072.36
    Polar Surface Area: 26 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 263.8±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-011  (Modified Grain method)
    Subcooled liquid VP: 8.8E-009 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):  0.001533
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00085028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-009  atm-m3/mole
   Group Method:   4.15E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.154E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -6.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1043
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7967  (months      )
   Biowin4 (Primary Survey Model) :   2.8891  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1624
   Biowin6 (MITI Non-Linear Model):   0.0408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3122
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.17E-006 Pa (8.8E-009 mm Hg)
  Log Koa (Koawin est  ): 13.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56 
       Octanol/air (Koa) model:  6.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2815 E-12 cm3/molecule-sec
      Half-Life =     0.657 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.28E+006
      Log Koc:  6.107 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.330 (BCF = 2.137e+004)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.588E+006  hours   (1.078E+005 days)
    Half-Life from Model Lake : 2.823E+007  hours   (1.176E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.0517          15.8         1000       
   Water     1.7             1.44e+003    1000       
   Soil      40.2            2.88e+003    1000       
   Sediment  58.1            1.3e+004     0          
     Persistence Time: 5.2e+003 hr

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