ChemSpider 2D Image | 3,5-Bis[(3-ethoxybenzoyl)amino]benzoic acid | C25H24N2O6

3,5-Bis[(3-ethoxybenzoyl)amino]benzoic acid

  • Molecular FormulaC25H24N2O6
  • Average mass448.468 Da
  • Monoisotopic mass448.163422 Da
  • ChemSpider ID1142588

More details:






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

3,5-Bis[(3-ethoxybenzoyl)amino]benzoesäure [German] [ACD/IUPAC Name]
3,5-Bis[(3-ethoxybenzoyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 3,5-bis[(3-éthoxybenzoyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-bis[(3-ethoxybenzoyl)amino]- [ACD/Index Name]
3,5-bis(3-ethoxybenzamido)benzoic acid
3,5-Bis-(3-ethoxy-benzoylamino)-benzoic acid
3,5-bis{[(3-ethoxyphenyl)carbonyl]amino}benzoic acid
351424-11-8 [RN]

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

BIM-0003773.P001 [DBID]
CBMicro_003634 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 541.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 281.1±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 125.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 37.28
ACD/KOC (pH 5.5): 153.34
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 1.76
ACD/KOC (pH 7.4): 7.24
Polar Surface Area: 114 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 340.7±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-017  (Modified Grain method)
    Subcooled liquid VP: 3.92E-014 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):  0.2499
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021262 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 :   5.45E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.794E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -17.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3950
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0713  (months      )
   Biowin4 (Primary Survey Model) :   3.7735  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5887
   Biowin6 (MITI Non-Linear Model):   0.2075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8350
 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):  5.23E-012 Pa (3.92E-014 mm Hg)
  Log Koa (Koawin est  ): 22.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E+005 
       Octanol/air (Koa) model:  2.96E+009 
   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 =  52.5653 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.442 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    :  719.7
      Log Koc:  2.857 

 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: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.275E+016  hours   (9.479E+014 days)
    Half-Life from Model Lake : 2.482E+017  hours   (1.034E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       1.39e-005       4.88         1000       
   Water     7.82            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.56            1.3e+004     0          
     Persistence Time: 3.06e+003 hr




                    

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