ChemSpider 2D Image | Ethyl [1,3-dioxo-2-(4-propylbenzyl)-2,3-dihydro-1H-inden-2-yl]acetate | C23H24O4

Ethyl [1,3-dioxo-2-(4-propylbenzyl)-2,3-dihydro-1H-inden-2-yl]acetate

  • Molecular FormulaC23H24O4
  • Average mass364.434 Da
  • Monoisotopic mass364.167450 Da
  • ChemSpider ID2114383

More details:






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

[1,3-Dioxo-2-(4-propylbenzyl)-2,3-dihydro-1H-indén-2-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
1H-Indene-2-acetic acid, 2,3-dihydro-1,3-dioxo-2-[(4-propylphenyl)methyl]-, ethyl ester [ACD/Index Name]
Ethyl [1,3-dioxo-2-(4-propylbenzyl)-2,3-dihydro-1H-inden-2-yl]acetate [ACD/IUPAC Name]
Ethyl-[1,3-dioxo-2-(4-propylbenzyl)-2,3-dihydro-1H-inden-2-yl]acetat [German] [ACD/IUPAC Name]
[1,3-Dioxo-2-(4-propyl-benzyl)-indan-2-yl]-acetic acid ethyl ester

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

ChemDiv3_005320 [DBID]
ZINC02741917 [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: 508.4±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 220.9±27.1 °C
Index of Refraction: 1.570
Molar Refractivity: 102.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3754.88
ACD/KOC (pH 5.5): 12597.64
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3754.88
ACD/KOC (pH 7.4): 12597.64
Polar Surface Area: 60 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 311.6±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-010  (Modified Grain method)
    Subcooled liquid VP: 6.27E-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):  0.3371
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -9.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6873
   Biowin2 (Non-Linear Model)     :   0.6078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1272  (months      )
   Biowin4 (Primary Survey Model) :   3.2160  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3782
   Biowin6 (MITI Non-Linear Model):   0.1909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1983
 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):  8.36E-006 Pa (6.27E-008 mm Hg)
  Log Koa (Koawin est  ): 14.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  89.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5504 E-12 cm3/molecule-sec
      Half-Life =     0.688 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5475
      Log Koc:  3.738 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.825E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.742  years  
  Kb Half-Life at pH 7:      57.424  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.226 (BCF = 168.2)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.154E+008  hours   (8.973E+006 days)
    Half-Life from Model Lake : 2.349E+009  hours   (9.789E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.000422        16.5         1000       
   Water     6.57            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 3.38e+003 hr




                    

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