ChemSpider 2D Image | 2-(4-Acetoxyphenyl)-3-ethyl-1-methyl-6-indenyl acetat | C22H22O4

2-(4-Acetoxyphenyl)-3-ethyl-1-methyl-6-indenyl acetat

  • Molecular FormulaC22H22O4
  • Average mass350.408 Da
  • Monoisotopic mass350.151794 Da
  • ChemSpider ID143328

More details:

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

1H-Inden-6-ol, 2-(4-(acetyloxy)phenyl)-3-ethyl-1-methyl-, acetate
1H-Inden-6-ol, 2-[4-(acetyloxy)phenyl]-3-ethyl-1-methyl-, acetate [ACD/Index Name]
2-(4-Acetoxyphenyl)-3-ethyl-1-methyl-6-indenyl acetat
3-Ethyl-2-(p-hydroxyphenyl)-1-methylindene-6-ol diacetate
4-(6-Acetoxy-3-ethyl-1-methyl-1H-inden-2-yl)phenyl acetate [ACD/IUPAC Name]
4-(6-Acetoxy-3-ethyl-1-methyl-1H-inden-2-yl)phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-(6-acétoxy-3-éthyl-1-méthyl-1H-indén-2-yl)phényle [French] [ACD/IUPAC Name]
Inden-6-ol, 3-ethyl-2-(p-hydroxyphenyl)-1-methyl-, diacetate
2-[4-(ACETYLOXY)PHENYL]-1-ETHYL-3-METHYL-3H-INDEN-5-YL ACETATE
2-[4-(ACETYLOXY)PHENYL]-3-ETHYL-1-METHYL-1H-INDEN-6-YL ACETATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 462.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 227.9±27.1 °C
Index of Refraction: 1.564
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7945.34
ACD/KOC (pH 5.5): 21542.25
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7945.34
ACD/KOC (pH 7.4): 21542.25
Polar Surface Area: 53 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 304.8±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-007  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  0.1194
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.067E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -4.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9291
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8001  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4721
   Biowin6 (MITI Non-Linear Model):   0.1475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3246
 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):  0.000373 Pa (2.8E-006 mm Hg)
  Log Koa (Koawin est  ): 9.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00804 
       Octanol/air (Koa) model:  0.00139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.225 
       Mackay model           :  0.391 
       Octanol/air (Koa) model:  0.1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 356.7038 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.590 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2670.165039 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.618 Min
   Fraction sorbed to airborne particulates (phi): 0.308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.412E+004
      Log Koc:  4.382 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.226E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.603  days   
  Kb Half-Life at pH 7:      36.031  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.549 (BCF = 3541)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      768.3  hours   (32.01 days)
    Half-Life from Model Lake :       8539  hours   (355.8 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.000259        0.0102       1000       
   Water     7.1             900          1000       
   Soil      45.8            1.8e+003     1000       
   Sediment  47.1            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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