ChemSpider 2D Image | Methyl 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,3,6,7,8-hexahydro-as-indacene-2-carboxylate | C24H26O2

Methyl 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,3,6,7,8-hexahydro-as-indacene-2-carboxylate

  • Molecular FormulaC24H26O2
  • Average mass346.462 Da
  • Monoisotopic mass346.193268 Da
  • ChemSpider ID341797

More details:

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

as-Indacene-2-carboxylic acid, 2-[(2,3-dihydro-1H-inden-5-yl)methyl]-1,2,3,6,7,8-hexahydro-, methyl ester [ACD/Index Name]
Methyl 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,3,6,7,8-hexahydro-as-indacene-2-carboxylate [ACD/IUPAC Name]

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

AIDS147431 [DBID]
AIDS-147431 [DBID]
NCI60_027436 [DBID]
NSC677051 [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: 480.0±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 240.5±7.7 °C
Index of Refraction: 1.624
Molar Refractivity: 102.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 35077.81
ACD/KOC (pH 5.5): 62361.71
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 35077.81
ACD/KOC (pH 7.4): 62361.71
Polar Surface Area: 26 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 291.1±3.0 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) =  8.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-008  (Modified Grain method)
    Subcooled liquid VP: 7.51E-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):  0.0008832
       log Kow used: 8.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00066576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.981E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.04  (KowWin est)
  Log Kaw used:  -4.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9555
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8377  (months      )
   Biowin4 (Primary Survey Model) :   2.9437  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2162
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9756
 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):  0.0001 Pa (7.51E-007 mm Hg)
  Log Koa (Koawin est  ): 12.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.03 
       Octanol/air (Koa) model:  1.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.52 
       Mackay model           :  0.706 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1240 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.613 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.143E+006
      Log Koc:  6.058 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.383 (BCF = 2418)
       log Kow used: 8.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2190  hours   (91.26 days)
    Half-Life from Model Lake : 2.405E+004  hours   (1002 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0492          6.4          1000       
   Water     1.37            1.44e+003    1000       
   Soil      31.9            2.88e+003    1000       
   Sediment  66.6            1.3e+004     0          
     Persistence Time: 4.9e+003 hr

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