ChemSpider 2D Image | Ethyl 3-(2,3-dihydro-1H-inden-5-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)propanoate | C24H28O2

Ethyl 3-(2,3-dihydro-1H-inden-5-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)propanoate

  • Molecular FormulaC24H28O2
  • Average mass348.478 Da
  • Monoisotopic mass348.208923 Da
  • ChemSpider ID339171

More details:

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

1H-Indene-5-propanoic acid, α-[(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-, ethyl ester [ACD/Index Name]
3-(2,3-Dihydro-1H-indén-5-yl)-2-(2,3-dihydro-1H-indén-5-ylméthyl)propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-(2,3-dihydro-1H-inden-5-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)propanoate [ACD/IUPAC Name]
Ethyl-3-(2,3-dihydro-1H-inden-5-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)propanoat [German] [ACD/IUPAC Name]

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

AIDS145607 [DBID]
AIDS-145607 [DBID]
NCI60_024839 [DBID]
NSC670457 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 483.4±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 156.1±18.5 °C
Index of Refraction: 1.590
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 6.27
ACD/BCF (pH 5.5): 34246.45
ACD/KOC (pH 5.5): 61300.18
ACD/LogD (pH 7.4): 6.27
ACD/BCF (pH 7.4): 34246.45
ACD/KOC (pH 7.4): 61300.18
Polar Surface Area: 26 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 311.0±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) =  7.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  0.001271
       log Kow used: 7.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-004  atm-m3/mole
   Group Method:   7.73E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.024E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.84  (KowWin est)
  Log Kaw used:  -1.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7558
   Biowin2 (Non-Linear Model)     :   0.8947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5739  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2726
   Biowin6 (MITI Non-Linear Model):   0.0919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3207
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 9.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.000447 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.0345 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 443.1189 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.379 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.317499 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.086 Hrs
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.429E+005
      Log Koc:  5.646 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.657 (BCF = 4535)
       log Kow used: 7.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.414E+006  hours   (5.891E+004 days)
    Half-Life from Model Lake : 1.542E+007  hours   (6.427E+005 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       0.0025          0.378        1000       
   Water     1.75            900          1000       
   Soil      35.1            1.8e+003     1000       
   Sediment  63.2            8.1e+003     0          
     Persistence Time: 3.59e+003 hr

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