ChemSpider 2D Image | 2-(3a,5a-Dimethyl-10-oxohexadecahydrocyclopenta[a]cyclopropa[2,3]cyclopenta[1,2-f]naphthalen-6-yl)propanoate | C22H31O3

2-(3a,5a-Dimethyl-10-oxohexadecahydrocyclopenta[a]cyclopropa[2,3]cyclopenta[1,2-f]naphthalen-6-yl)propanoate

  • Molecular FormulaC22H31O3
  • Average mass343.480 Da
  • Monoisotopic mass343.227875 Da
  • ChemSpider ID3304761
  • Charge - Charge


More details:






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

2-(3a,5a-Diméthyl-10-oxohexadécahydrocyclopenta[a]cyclopropa[2,3]cyclopenta[1,2-f]naphtalén-6-yl)propanoate [French] [ACD/IUPAC Name]
2-(3a,5a-Dimethyl-10-oxohexadecahydrocyclopenta[a]cyclopropa[2,3]cyclopenta[1,2-f]naphthalen-6-yl)propanoate [ACD/IUPAC Name]
2-(3a,5a-Dimethyl-10-oxohexadecahydrocyclopenta[a]cyclopropa[2,3]cyclopenta[1,2-f]naphthalin-6-yl)propanoat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 492.1±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 83.1±6.0 kJ/mol
Flash Point: 265.5±17.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 84.96
ACD/KOC (pH 5.5): 468.62
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 1.34
ACD/KOC (pH 7.4): 7.40
Polar Surface Area: 57 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-008  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  0.6326
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.946 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.576E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -7.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1113
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1436  (months      )
   Biowin4 (Primary Survey Model) :   3.2537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3596
   Biowin6 (MITI Non-Linear Model):   0.0452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5391
 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):  0.000132 Pa (9.89E-007 mm Hg)
  Log Koa (Koawin est  ): 12.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.451 
       Mackay model           :  0.645 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0303 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.274 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7492
      Log Koc:  3.875 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.076E+006  hours   (4.483E+004 days)
    Half-Life from Model Lake : 1.174E+007  hours   (4.891E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.0073          8.55         1000       
   Water     5.57            1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  24.5            1.3e+004     0          
     Persistence Time: 3.63e+003 hr




                    

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