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

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

  • Molecular FormulaC27H28N2O6
  • Average mass476.521 Da
  • Monoisotopic mass476.194733 Da
  • ChemSpider ID1643640

More details:

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

3,5-Bis{[(3,5-dimethylphenoxy)acetyl]amino}benzoesäure [German] [ACD/IUPAC Name]
3,5-Bis{[(3,5-dimethylphenoxy)acetyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 3,5-bis{[2-(3,5-diméthylphénoxy)acétyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-bis[[2-(3,5-dimethylphenoxy)acetyl]amino]- [ACD/Index Name]
3,5-bis(2-(3,5-dimethylphenoxy)acetamido)benzoic acid
3,5-Bis-[2-(3,5-dimethyl-phenoxy)-acetylamino]-benzoic acid
518021-69-7 [RN]
benzoic acid, 3,5-bis[[(3,5-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: 789.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 120.4±3.0 kJ/mol
    Flash Point: 431.0±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: 6.43
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 206.30
    ACD/KOC (pH 5.5): 558.34
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 8.25
    ACD/KOC (pH 7.4): 22.33
    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) =  5.73

 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):  0.01281
       log Kow used: 5.73 (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]:  1.708E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -16.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.622
      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  ): 22.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E+006 
       Octanol/air (Koa) model:  1.03E+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 = 209.6101 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 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    :  9891
      Log Koc:  3.995 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.73 (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:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       9.18e-005       1.22         1000       
   Water     1.58            4.32e+003    1000       
   Soil      65.4            8.64e+003    1000       
   Sediment  33              3.89e+004    0          
     Persistence Time: 1.19e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement