ChemSpider 2D Image | 3-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]benzoic acid | C17H16O3

3-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]benzoic acid

  • Molecular FormulaC17H16O3
  • Average mass268.307 Da
  • Monoisotopic mass268.109955 Da
  • ChemSpider ID810090

More details:






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

3-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]benzoesäure [German] [ACD/IUPAC Name]
3-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]benzoic acid [ACD/IUPAC Name]
Acide 3-[(2,3-dihydro-1H-indén-5-yloxy)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[(2,3-dihydro-1H-inden-5-yl)oxy]methyl]- [ACD/Index Name]
3-(((2,3-Dihydro-1H-inden-5-yl)oxy)methyl)benzoic acid
3-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoic Acid
3-(indan-5-yloxymethyl)benzoic acid
438530-83-7 [RN]
AC1LIDUV
AGN-PC-0JY6KP
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 475.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 178.5±22.2 °C
Index of Refraction: 1.628
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 74.96
ACD/KOC (pH 5.5): 316.25
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 2.16
ACD/KOC (pH 7.4): 9.10
Polar Surface Area: 47 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 215.8±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-007  (Modified Grain method)
    Subcooled liquid VP: 4.13E-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):  4.84
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -6.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4493
   Biowin2 (Non-Linear Model)     :   0.1408
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6854  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3473
   Biowin6 (MITI Non-Linear Model):   0.1504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1253
 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):  0.000551 Pa (4.13E-006 mm Hg)
  Log Koa (Koawin est  ): 10.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00545 
       Octanol/air (Koa) model:  0.00889 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.164 
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  0.416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.8465 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.752 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): 0.234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  362.5
      Log Koc:  2.559 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.963E+004  hours   (3735 days)
    Half-Life from Model Lake : 9.779E+005  hours   (4.075E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.0221          0.685        1000       
   Water     15.1            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  5.69            8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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