ChemSpider 2D Image | Methyl 3-(1',3,3',6,7,8-hexahydro-1H-spiro[as-indacene-2,2'-inden]-5'-yl)propanoate | C24H26O2

Methyl 3-(1',3,3',6,7,8-hexahydro-1H-spiro[as-indacene-2,2'-inden]-5'-yl)propanoate

  • Molecular FormulaC24H26O2
  • Average mass346.462 Da
  • Monoisotopic mass346.193268 Da
  • ChemSpider ID341813

More details:

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

3-(1',3,3',6,7,8-Hexahydro-1H-spiro[as-indacene-2,2'-inden]-5'-yl)propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-(1',3,3',6,7,8-hexahydro-1H-spiro[as-indacene-2,2'-inden]-5'-yl)propanoate [ACD/IUPAC Name]
Methyl-3-(1',3,3',6,7,8-hexahydro-1H-spiro[as-indacene-2,2'-inden]-5'-yl)propanoat [German] [ACD/IUPAC Name]
Spiro[as-indacene-2(1H),2'-[2H]indene]-5'-propanoic acid, 1',3,3',6,7,8-hexahydro-, methyl ester [ACD/Index Name]

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

AIDS147447 [DBID]
AIDS-147447 [DBID]
NCI60_027452 [DBID]
NSC677067 [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: 494.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 170.3±27.1 °C
Index of Refraction: 1.624
Molar Refractivity: 102.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27549.04
ACD/KOC (pH 5.5): 52458.14
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27549.04
ACD/KOC (pH 7.4): 52458.14
Polar Surface Area: 26 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 290.8±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) =  7.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-006 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):  0.001178
       log Kow used: 7.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-005  atm-m3/mole
   Group Method:   2.23E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.636E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.89  (KowWin est)
  Log Kaw used:  -3.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7915
   Biowin2 (Non-Linear Model)     :   0.9401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0622  (months      )
   Biowin4 (Primary Survey Model) :   3.1493  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0634
   Biowin6 (MITI Non-Linear Model):   0.0386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6125
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 11.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  0.0359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  0.742 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.6582 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.658750 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.173 Hrs
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.709E+005
      Log Koc:  5.827 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.282  days   
  Kb Half-Life at pH 7:       2.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.584 (BCF = 3839)
       log Kow used: 7.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.887E+006  hours   (2.036E+005 days)
    Half-Life from Model Lake : 5.331E+007  hours   (2.221E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00088         0.713        1000       
   Water     1.2             1.44e+003    1000       
   Soil      40.7            2.88e+003    1000       
   Sediment  58.1            1.3e+004     0          
     Persistence Time: 5.99e+003 hr

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