ChemSpider 2D Image | Methyl 2-methylbenzo[c]phenanthrene-6-carboxylate | C21H16O2

Methyl 2-methylbenzo[c]phenanthrene-6-carboxylate

  • Molecular FormulaC21H16O2
  • Average mass300.350 Da
  • Monoisotopic mass300.115021 Da
  • ChemSpider ID1030051

More details:

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

2-Méthylbenzo[c]phénanthrène-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[c]phenanthrene-6-carboxylic acid, 2-methyl-, methyl ester [ACD/Index Name]
Methyl 2-methylbenzo[c]phenanthrene-6-carboxylate [ACD/IUPAC Name]
Methyl-2-methylbenzo[c]phenanthren-6-carboxylat [German] [ACD/IUPAC Name]
720671-34-1 [RN]
AC1LONR5
AGN-PC-0K28I4
MCULE-7215377595
MolPort-002-798-928

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

AB-131/42301412 [DBID]
ZINC01000269 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 507.0±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 231.1±6.2 °C
    Index of Refraction: 1.713
    Molar Refractivity: 96.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.35
    ACD/LogD (pH 5.5): 6.23
    ACD/BCF (pH 5.5): 31939.90
    ACD/KOC (pH 5.5): 58315.79
    ACD/LogD (pH 7.4): 6.23
    ACD/BCF (pH 7.4): 31939.90
    ACD/KOC (pH 7.4): 58315.79
    Polar Surface Area: 26 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 245.9±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-009  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  0.008619
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-008  atm-m3/mole
   Group Method:   6.43E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.233E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -5.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1761
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8014  (months      )
   Biowin4 (Primary Survey Model) :   2.8726  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2864
   Biowin6 (MITI Non-Linear Model):   0.1024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3977
 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):  3.67E-005 Pa (2.75E-007 mm Hg)
  Log Koa (Koawin est  ): 11.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0818 
       Octanol/air (Koa) model:  0.134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.747 
       Mackay model           :  0.867 
       Octanol/air (Koa) model:  0.915 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1971 E-12 cm3/molecule-sec
      Half-Life =     0.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.304 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.807 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.829E+005
      Log Koc:  5.262 

 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 = 3.846 (BCF = 7010)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.578E+005  hours   (6575 days)
    Half-Life from Model Lake : 1.722E+006  hours   (7.174E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.0423          10.6         1000       
   Water     2.91            1.44e+003    1000       
   Soil      47.4            2.88e+003    1000       
   Sediment  49.7            1.3e+004     0          
     Persistence Time: 4.43e+003 hr

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