ChemSpider 2D Image | Methyl (1S,5R,9R)-20-isopropyl-5,9-dimethyl-14,17-dioxopentacyclo[10.6.2.0~1,10~.0~4,9~.0~13,18~]icosa-15,19-diene-5-carboxylate | C27H36O4

Methyl (1S,5R,9R)-20-isopropyl-5,9-dimethyl-14,17-dioxopentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylate

  • Molecular FormulaC27H36O4
  • Average mass424.572 Da
  • Monoisotopic mass424.261353 Da
  • ChemSpider ID17462524

  • defined stereocentres - 3 of 8 defined stereocentres

More details:

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

(1S,5R,9R)-20-Isopropyl-5,9-diméthyl-14,17-dioxopentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diène-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-4b,12-Ethenochrysene-7-carboxylic acid, 4,4a,5,6,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-7,10a-dimethyl-13-(1-methylethyl)-1,4-dioxo-, methyl ester, (4bS,7R,10aR)- [ACD/Index Name]
Methyl (1S,5R,9R)-20-isopropyl-5,9-dimethyl-14,17-dioxopentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylate [ACD/IUPAC Name]
Methyl-(1S,5R,9R)-20-isopropyl-5,9-dimethyl-14,17-dioxopentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-dien-5-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 225.7±30.2 °C
Index of Refraction: 1.562
Molar Refractivity: 118.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12242.51
ACD/KOC (pH 5.5): 29355.31
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12242.51
ACD/KOC (pH 7.4): 29355.31
Polar Surface Area: 60 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 365.0±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) =  7.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-010  (Modified Grain method)
    Subcooled liquid VP: 5.18E-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):  0.001341
       log Kow used: 7.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0005256 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.512E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.27  (KowWin est)
  Log Kaw used:  -8.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1815
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7198  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9594  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3816
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0856
 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):  6.91E-006 Pa (5.18E-008 mm Hg)
  Log Koa (Koawin est  ): 15.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  1.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.3746 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.736 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.811E+004
      Log Koc:  4.581 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.212E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.813  years  
  Kb Half-Life at pH 7:      18.126  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.445 (BCF = 2.785e+004)
       log Kow used: 7.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.216E+007  hours   (5.067E+005 days)
    Half-Life from Model Lake : 1.327E+008  hours   (5.528E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00148         1.05         1000       
   Water     0.682           4.32e+003    1000       
   Soil      48.9            8.64e+003    1000       
   Sediment  50.4            3.89e+004    0          
     Persistence Time: 1.31e+004 hr

Click to predict properties on the Chemicalize site


Advertisement