ChemSpider 2D Image | 3,4-Bis{[(2,5-dimethylphenoxy)acetyl]amino}benzoic acid | C27H28N2O6

3,4-Bis{[(2,5-dimethylphenoxy)acetyl]amino}benzoic acid

  • Molecular FormulaC27H28N2O6
  • Average mass476.521 Da
  • Monoisotopic mass476.194733 Da
  • ChemSpider ID1080201

More details:

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

3,4-Bis{[(2,5-dimethylphenoxy)acetyl]amino}benzoesäure [German] [ACD/IUPAC Name]
3,4-Bis{[(2,5-dimethylphenoxy)acetyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 3,4-bis{[2-(2,5-diméthylphénoxy)acétyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-bis[[2-(2,5-dimethylphenoxy)acetyl]amino]- [ACD/Index Name]
3,4-bis(2-(2,5-dimethylphenoxy)acetamido)benzoic acid
3,4-bis[[2-(2,5-dimethylphenoxy)acetyl]amino]benzoic acid
3,4-Bis-[2-(2,5-dimethyl-phenoxy)-acetylamino]-benzoic acid
518021-72-2 [RN]
benzoic acid, 3,4-bis[[(2,5-dimethylphenoxy)acetyl]amino]-

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 763.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 116.7±3.0 kJ/mol
    Flash Point: 415.5±32.9 °C
    Index of Refraction: 1.641
    Molar Refractivity: 133.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.89
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 257.17
    ACD/KOC (pH 5.5): 739.33
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 7.89
    ACD/KOC (pH 7.4): 22.67
    Polar Surface Area: 114 Å2
    Polarizability: 52.9±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 370.0±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  746.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-018  (Modified Grain method)
    Subcooled liquid VP: 9.27E-015 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):  0.1175
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025541 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 :   3.14E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.862E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -16.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6003
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7099  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6538
   Biowin6 (MITI Non-Linear Model):   0.2314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9720
 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):  1.24E-012 Pa (9.27E-015 mm Hg)
  Log Koa (Koawin est  ): 21.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E+006 
       Octanol/air (Koa) model:  7.8E+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 = 149.6505 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.858 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    :  1.052E+004
      Log Koc:  4.022 

 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: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.07E+015  hours   (1.696E+014 days)
    Half-Life from Model Lake :  4.44E+016  hours   (1.85E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.000127        1.72         1000       
   Water     3.47            4.32e+003    1000       
   Soil      89.7            8.64e+003    1000       
   Sediment  6.88            3.89e+004    0          
     Persistence Time: 8.67e+003 hr

    Click to predict properties on the Chemicalize site


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