ChemSpider 2D Image | Methyl 2,9-diacetoxy-3,11a-dimethyl-5-oxohexadecahydrodibenzo[de,g]chromene-3-carboxylate | C24H34O8

Methyl 2,9-diacetoxy-3,11a-dimethyl-5-oxohexadecahydrodibenzo[de,g]chromene-3-carboxylate

  • Molecular FormulaC24H34O8
  • Average mass450.522 Da
  • Monoisotopic mass450.225372 Da
  • ChemSpider ID286919

More details:

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

2,9-Diacétoxy-3,11a-diméthyl-5-oxohexadécahydrodibenzo[de,g]chromène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 2,9-diacetoxy-3,11a-dimethyl-5-oxohexadecahydrodibenzo[de,g]chromene-3-carboxylate [ACD/IUPAC Name]
Methyl-2,9-diacetoxy-3,11a-dimethyl-5-oxohexadecahydrodibenzo[de,g]chromen-3-carboxylat [German] [ACD/IUPAC Name]
Phenanthro[10,1-bc]pyran-3-carboxylic acid, 2,9-bis(acetyloxy)hexadecahydro-3,11a-dimethyl-5-oxo-, methyl ester [ACD/Index Name]
62251-60-9 [RN]

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

NSC287460 [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: 543.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 232.4±30.2 °C
Index of Refraction: 1.529
Molar Refractivity: 112.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.45
ACD/KOC (pH 5.5): 1205.08
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.45
ACD/KOC (pH 7.4): 1205.08
Polar Surface Area: 105 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 363.9±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-010  (Modified Grain method)
    Subcooled liquid VP: 3.54E-008 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):  6.64
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57573 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.160E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -9.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8619
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3402  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8067  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0895
   Biowin6 (MITI Non-Linear Model):   0.6709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0132
 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):  4.72E-006 Pa (3.54E-008 mm Hg)
  Log Koa (Koawin est  ): 12.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  0.538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5863 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.58E+005
      Log Koc:  5.981 

 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 = 1.417 (BCF = 26.11)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.982E+008  hours   (8.258E+006 days)
    Half-Life from Model Lake : 2.162E+009  hours   (9.009E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.00165         7.02         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.188           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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