ChemSpider 2D Image | Methyl 10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydro-9-phenanthrenecarboxylate | C23H28O3

Methyl 10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydro-9-phenanthrenecarboxylate

  • Molecular FormulaC23H28O3
  • Average mass352.467 Da
  • Monoisotopic mass352.203857 Da
  • ChemSpider ID2111089

More details:

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

10-Benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodécahydro-9-phénanthrènecarboxylate de méthyle [French] [ACD/IUPAC Name]
9-Phenanthrenecarboxylic acid, 10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydro-, methyl ester [ACD/Index Name]
Methyl 10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydro-9-phenanthrenecarboxylate [ACD/IUPAC Name]
Methyl-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydro-9-phenanthrencarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 484.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 210.3±28.8 °C
Index of Refraction: 1.570
Molar Refractivity: 100.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16835.12
ACD/KOC (pH 5.5): 36873.37
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16835.12
ACD/KOC (pH 7.4): 36873.37
Polar Surface Area: 43 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 307.0±5.0 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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-008  (Modified Grain method)
    Subcooled liquid VP: 8.69E-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):  0.1211
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.203E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -5.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8888
   Biowin2 (Non-Linear Model)     :   0.9686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3741
   Biowin6 (MITI Non-Linear Model):   0.0850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5248
 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):  0.000116 Pa (8.69E-007 mm Hg)
  Log Koa (Koawin est  ): 10.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  0.0195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.483 
       Mackay model           :  0.674 
       Octanol/air (Koa) model:  0.609 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.0984 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.916 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.579 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.761E+004
      Log Koc:  4.830 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.146E-006  L/mol-sec
  Kb Half-Life at pH 8:    6980.589  years  
  Kb Half-Life at pH 7: 6.981E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.692 (BCF = 492.2)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.126E+004  hours   (469.3 days)
    Half-Life from Model Lake :  1.23E+005  hours   (5127 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.53  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       0.00515         0.204        1000       
   Water     7.26            900          1000       
   Soil      46.4            1.8e+003     1000       
   Sediment  46.4            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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