ChemSpider 2D Image | 3-(3,4,5-Trimethoxyphenyl)pentanedioic acid | C14H18O7

3-(3,4,5-Trimethoxyphenyl)pentanedioic acid

  • Molecular FormulaC14H18O7
  • Average mass298.289 Da
  • Monoisotopic mass298.105255 Da
  • ChemSpider ID296921

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

3-(3,4,5-Trimethoxyphenyl)pentandisäure [German] [ACD/IUPAC Name]
3-(3,4,5-Trimethoxyphenyl)pentanedioic acid [ACD/IUPAC Name]
Acide 3-(3,4,5-triméthoxyphényl)pentanedioïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
100973-09-9 [RN]
3-(3,4,5-Trimethoxy-phenyl)-pentanedioic acid
AC1L7GOR
AGN-PC-0JMA72
AKOS005172693
BBL015138
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC343037 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 451.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 165.2±22.2 °C
    Index of Refraction: 1.536
    Molar Refractivity: 72.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.01
    ACD/LogD (pH 5.5): -1.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.85
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 233.8±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-009  (Modified Grain method)
    Subcooled liquid VP: 4.87E-007 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):  5505
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  190.6 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 :   1.20E-016  atm-m3/mole
   Group Method:   6.29E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.609E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -14.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2013
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0200  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3513  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8795
   Biowin6 (MITI Non-Linear Model):   0.8280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2847
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.49E-005 Pa (4.87E-007 mm Hg)
  Log Koa (Koawin est  ): 15.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0462 
       Octanol/air (Koa) model:  379 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.625 
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.1871 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  726.8
      Log Koc:  2.861 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.608E+011  hours   (6.699E+009 days)
    Half-Life from Model Lake : 1.754E+012  hours   (7.307E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.7e-007        1.23         1000       
   Water     35.5            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 603 hr

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