ChemSpider 2D Image | 3-(4-Carboxyphenyl)-1,1,3-trimethyl-5-indanecarboxylic acid | C20H20O4

3-(4-Carboxyphenyl)-1,1,3-trimethyl-5-indanecarboxylic acid

  • Molecular FormulaC20H20O4
  • Average mass324.370 Da
  • Monoisotopic mass324.136169 Da
  • ChemSpider ID96396

More details:

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

1H-Indene-5-carboxylic acid, 3-(4-carboxyphenyl)-2,3-dihydro-1,1,3-trimethyl- [ACD/Index Name]
222-666-3 [EINECS]
3-(4-Carboxyphenyl)-1,1,3-trimethyl-5-indancarbonsäure [German] [ACD/IUPAC Name]
3-(4-Carboxyphenyl)-1,1,3-trimethyl-5-indanecarboxylic acid [ACD/IUPAC Name]
3-(4-carboxyphenyl)-1,1,3-trimethylindane-5-carboxylic acid
3-(4-carboxyphenyl)-2,3-dihydro-1,1,3-trimethyl-1H-indene-5-carboxylic acid
3569-18-4 [RN]
Acide 3-(4-carboxyphényl)-1,1,3-triméthyl-5-indanecarboxylique [French] [ACD/IUPAC Name]
MFCD00021241 [MDL number]
1,1,3-trimethyl-3-phenyl-2,3-dihydro-1H-indene-4,5-dicarboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 499.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 270.0±25.2 °C
    Index of Refraction: 1.601
    Molar Refractivity: 90.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.52
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 43.61
    ACD/KOC (pH 5.5): 110.05
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.88
    Polar Surface Area: 75 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 264.6±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-010  (Modified Grain method)
    Subcooled liquid VP: 5.81E-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):  0.4664
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16649 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.342E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -10.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4748
   Biowin2 (Non-Linear Model)     :   0.1215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5129
   Biowin6 (MITI Non-Linear Model):   0.1679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3411
 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):  7.75E-006 Pa (5.81E-008 mm Hg)
  Log Koa (Koawin est  ): 15.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.387 
       Octanol/air (Koa) model:  1.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.5580 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.976 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.828E+004
      Log Koc:  4.583 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.369E+008  hours   (3.487E+007 days)
    Half-Life from Model Lake :  9.13E+009  hours   (3.804E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.000137        1.82         1000       
   Water     5.62            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  33.9            8.1e+003     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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