ChemSpider 2D Image | Methyl 20-isopropyl-14,17-dimethoxy-5,9-dimethylpentacyclo[10.6.2.0~1,10~.0~4,9~.0~13,18~]icosa-13,15,17,19-tetraene-5-carboxylate | C29H40O4

Methyl 20-isopropyl-14,17-dimethoxy-5,9-dimethylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate

  • Molecular FormulaC29H40O4
  • Average mass452.625 Da
  • Monoisotopic mass452.292664 Da
  • ChemSpider ID3029130

More details:

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

20-Isopropyl-14,17-diméthoxy-5,9-diméthylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tétraène-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
5H-4b,12-Ethenochrysene-7-carboxylic acid, 6,6a,7,8,9,10,10a,10b,11,12-decahydro-1,4-dimethoxy-7,10a-dimethyl-13-(1-methylethyl)-, methyl ester [ACD/Index Name]
Methyl 20-isopropyl-14,17-dimethoxy-5,9-dimethylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate [ACD/IUPAC Name]
Methyl-20-isopropyl-14,17-dimethoxy-5,9-dimethylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraen-5-carboxylat [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: 541.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 228.5±30.2 °C
Index of Refraction: 1.563
Molar Refractivity: 130.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.23
ACD/LogD (pH 5.5): 8.10
ACD/BCF (pH 5.5): 835467.13
ACD/KOC (pH 5.5): 603234.44
ACD/LogD (pH 7.4): 8.10
ACD/BCF (pH 7.4): 835467.13
ACD/KOC (pH 7.4): 603234.44
Polar Surface Area: 45 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 400.2±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) =  8.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.85E-010  (Modified Grain method)
    Subcooled liquid VP: 7.75E-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):  7.379e-005
       log Kow used: 8.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7213e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.950E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.53  (KowWin est)
  Log Kaw used:  -4.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4729
   Biowin2 (Non-Linear Model)     :   0.6376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5117  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0490  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4109
   Biowin6 (MITI Non-Linear Model):   0.0741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3485
 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):  1.03E-005 Pa (7.75E-008 mm Hg)
  Log Koa (Koawin est  ): 13.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  7.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.4125 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.790 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.303E+006
      Log Koc:  6.362 

 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 = 2.708 (BCF = 510)
       log Kow used: 8.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4703  hours   (195.9 days)
    Half-Life from Model Lake : 5.148E+004  hours   (2145 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00466         1.11         1000       
   Water     0.745           4.32e+003    1000       
   Soil      40              8.64e+003    1000       
   Sediment  59.3            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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