ChemSpider 2D Image | 4-(4-Carboxyphenoxy)phthalic acid | C15H10O7

4-(4-Carboxyphenoxy)phthalic acid

  • Molecular FormulaC15H10O7
  • Average mass302.236 Da
  • Monoisotopic mass302.042664 Da
  • ChemSpider ID2870696

More details:

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

1,2-Benzenedicarboxylic acid, 4-(4-carboxyphenoxy)- [ACD/Index Name]
4-(4-Carboxyphenoxy)phthalic acid [ACD/IUPAC Name]
4-(4-Carboxyphenoxy)phthalsäure [German] [ACD/IUPAC Name]
Acide 4-(4-carboxyphénoxy)phtalique [French] [ACD/IUPAC Name]
4-(4-carboxyphenoxy)benzene-1,2-dicarboxylic acid

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

CBDivE_002817 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 561.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 214.7±23.6 °C
Index of Refraction: 1.666
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -1.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 76.7±3.0 dyne/cm
Molar Volume: 197.6±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-011  (Modified Grain method)
    Subcooled liquid VP: 4.74E-009 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):  32.12
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  301.82 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 :   9.60E-019  atm-m3/mole
   Group Method:   1.73E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.036E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -16.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2661
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7367  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1966
   Biowin6 (MITI Non-Linear Model):   0.9644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1428
 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):  6.32E-007 Pa (4.74E-009 mm Hg)
  Log Koa (Koawin est  ): 19.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75 
       Octanol/air (Koa) model:  6.4E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8789 E-12 cm3/molecule-sec
      Half-Life =     2.757 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5601
      Log Koc:  3.748 

 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: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.884E+015  hours   (2.452E+014 days)
    Half-Life from Model Lake : 6.418E+016  hours   (2.674E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       3.72e-010       66.2         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.298           8.1e+003     0          
     Persistence Time: 1.78e+003 hr


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