ChemSpider 2D Image | Methyl 3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]benzoate | C18H18O3

Methyl 3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]benzoate

  • Molecular FormulaC18H18O3
  • Average mass282.334 Da
  • Monoisotopic mass282.125580 Da
  • ChemSpider ID5385103

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

3-[(2,3-Dihydro-1H-indén-5-yloxy)méthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
832739-22-7 [RN]
Benzoic acid, 3-[[(2,3-dihydro-1H-inden-5-yl)oxy]methyl]-, methyl ester [ACD/Index Name]
Methyl 3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]benzoate [ACD/IUPAC Name]
Methyl 3-[[(2,3-dihydro-1H-inden-5-yl)oxy]methyl]benzoate
Methyl-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]benzoat [German] [ACD/IUPAC Name]
3-(Indan-5-yloxymethyl)-benzoic acid methyl ester
AC1ODX39
AGN-PC-0LW9Q9
CTK6J0484
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02578439 [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: 437.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 187.1±23.3 °C
    Index of Refraction: 1.590
    Molar Refractivity: 81.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1721.99
    ACD/KOC (pH 5.5): 7210.21
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1721.99
    ACD/KOC (pH 7.4): 7210.21
    Polar Surface Area: 36 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 241.1±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-006  (Modified Grain method)
    Subcooled liquid VP: 2.62E-005 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):  4.409
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.345 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.955E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -3.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4400
   Biowin2 (Non-Linear Model)     :   0.4133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2727
   Biowin6 (MITI Non-Linear Model):   0.1076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2986
 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):  0.00349 Pa (2.62E-005 mm Hg)
  Log Koa (Koawin est  ): 8.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000859 
       Octanol/air (Koa) model:  2.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0301 
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  0.00198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.2939 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.811 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.443750 E-17 cm3/molecule-sec
      Half-Life =     0.100 Days (at 7E11 mol/cm3)
      Half-Life =      2.403 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1940
      Log Koc:  3.288 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.465E-002  L/mol-sec
  Kb Half-Life at pH 8:     325.448  days   
  Kb Half-Life at pH 7:       8.910  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.498 (BCF = 314.9)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      289.4  hours   (12.06 days)
    Half-Life from Model Lake :       3298  hours   (137.4 days)

 Removal In Wastewater Treatment:
    Total removal:              37.44  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.95  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0301          0.686        1000       
   Water     16.5            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  5.52            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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