ChemSpider 2D Image | 4-{4-[(3,4-Dimethylbenzoyl)amino]phenoxy}phthalic acid | C23H19NO6

4-{4-[(3,4-Dimethylbenzoyl)amino]phenoxy}phthalic acid

  • Molecular FormulaC23H19NO6
  • Average mass405.400 Da
  • Monoisotopic mass405.121246 Da
  • ChemSpider ID884313

More details:

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

1,2-Benzenedicarboxylic acid, 4-[4-[(3,4-dimethylbenzoyl)amino]phenoxy]- [ACD/Index Name]
4-[4-[[(3,4-dimethylphenyl)-oxomethyl]amino]phenoxy]phthalic acid
4-{4-[(3,4-Dimethylbenzoyl)amino]phenoxy}phthalic acid [ACD/IUPAC Name]
4-{4-[(3,4-Dimethylbenzoyl)amino]phenoxy}phthalsäure [German] [ACD/IUPAC Name]
Acide 4-{4-[(3,4-diméthylbenzoyl)amino]phénoxy}phtalique [French] [ACD/IUPAC Name]
4-(4-(3,4-dimethylbenzamido)phenoxy)phthalic acid
4-(4-{[(3,4-dimethylphenyl)carbonyl]amino}phenoxy)benzene-1,2-dicarboxylic acid
4-[4-(3,4-Dimethyl-benzoylamino)-phenoxy]-phthalic acid
4-[4-[(3,4-dimethylbenzoyl)amino]phenoxy]phthalic acid
723735-73-7 [RN]

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

MLS000540821 [DBID]
SMR000162446 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 570.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 298.6±30.1 °C
    Index of Refraction: 1.670
    Molar Refractivity: 110.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 1.05
    ACD/KOC (pH 5.5): 5.55
    ACD/LogD (pH 7.4): -0.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 296.5±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-015  (Modified Grain method)
    Subcooled liquid VP: 1.64E-012 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):  0.1752
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57643 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 :   1.32E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.937E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -18.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3597
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2170  (months      )
   Biowin4 (Primary Survey Model) :   3.4238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7469
   Biowin6 (MITI Non-Linear Model):   0.4344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7205
 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):  2.19E-010 Pa (1.64E-012 mm Hg)
  Log Koa (Koawin est  ): 23.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+004 
       Octanol/air (Koa) model:  3.87E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9138 E-12 cm3/molecule-sec
      Half-Life =     0.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6664
      Log Koc:  3.824 

 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: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.931E+016  hours   (3.721E+015 days)
    Half-Life from Model Lake : 9.743E+017  hours   (4.059E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       6e-008          12.9         1000       
   Water     6.42            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  16.8            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

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