ChemSpider 2D Image | 2-{4-[2-(3-METHYLPHENOXY)ACETAMIDO]BENZAMIDO}BENZOIC ACID | C23H20N2O5

2-{4-[2-(3-METHYLPHENOXY)ACETAMIDO]BENZAMIDO}BENZOIC ACID

  • Molecular FormulaC23H20N2O5
  • Average mass404.415 Da
  • Monoisotopic mass404.137207 Da
  • ChemSpider ID1124738

More details:

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

2-[(4-{[(3-Methylphenoxy)acetyl]amino}benzoyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[(4-{[(3-Methylphenoxy)acetyl]amino}benzoyl)amino]benzoic acid [ACD/IUPAC Name]
2-{4-[2-(3-METHYLPHENOXY)ACETAMIDO]BENZAMIDO}BENZOIC ACID
Acide 2-[(4-{[2-(3-méthylphénoxy)acétyl]amino}benzoyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[4-[[2-(3-methylphenoxy)acetyl]amino]benzoyl]amino]- [ACD/Index Name]
2-[[4-[[2-(3-METHYLPHENOXY)ACETYL]AMINO]BENZOYL]AMINO]BENZOIC ACID
2-[4-(2-m-Tolyloxy-acetylamino)-benzoylamino]-benzoic acid
2-{[(4-{[(3-methylphenoxy)acetyl]amino}phenyl)carbonyl]amino}benzoic acid
benzoic acid, 2-[[4-[[(3-methylphenoxy)acetyl]amino]benzoyl]amino]-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 616.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 326.8±31.5 °C
Index of Refraction: 1.682
Molar Refractivity: 113.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 12.76
ACD/KOC (pH 5.5): 53.34
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 5.74
Polar Surface Area: 105 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 298.6±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-016  (Modified Grain method)
    Subcooled liquid VP: 3.46E-013 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):  0.1621
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22666 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 :   1.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.553E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -16.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3387
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1519  (months      )
   Biowin4 (Primary Survey Model) :   3.6914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5239
   Biowin6 (MITI Non-Linear Model):   0.1928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3470
 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):  4.61E-011 Pa (3.46E-013 mm Hg)
  Log Koa (Koawin est  ): 21.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E+004 
       Octanol/air (Koa) model:  3.79E+008 
   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 =  76.9837 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.667 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    :  1281
      Log Koc:  3.108 

 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: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.798E+014  hours   (3.249E+013 days)
    Half-Life from Model Lake : 8.506E+015  hours   (3.544E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       3.45e-005       3.33         1000       
   Water     6.23            1.44e+003    1000       
   Soil      75.6            2.88e+003    1000       
   Sediment  18.2            1.3e+004     0          
     Persistence Time: 3.48e+003 hr

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