ChemSpider 2D Image | 2,4-Bis[(2-acetoxybenzoyl)amino]benzoic acid | C25H20N2O8

2,4-Bis[(2-acetoxybenzoyl)amino]benzoic acid

  • Molecular FormulaC25H20N2O8
  • Average mass476.435 Da
  • Monoisotopic mass476.121979 Da
  • ChemSpider ID166147

More details:

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

2,4-Bis[(2-acetoxybenzoyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2,4-Bis[(2-acetoxybenzoyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 2,4-bis[(2-acétoxybenzoyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-bis[[2-(acetyloxy)benzoyl]amino]- [ACD/Index Name]
2,4-Bis((2-(acetyloxy)benzoyl)amino)benzoic acid
2,4-bis(2-acetoxybenzamido)benzoic acid
54338-12-4 [RN]
629-45-8 [RN]

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

AB 50 [DBID]
AB-50 [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: 557.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 290.8±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 125.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 2.53
ACD/KOC (pH 5.5): 18.83
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.43
Polar Surface Area: 148 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 335.0±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-018  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  1.053
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69139 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.066E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -19.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4662
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4062  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0369  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7036
   Biowin6 (MITI Non-Linear Model):   0.3188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8993
 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):  2.56E-012 Pa (1.92E-014 mm Hg)
  Log Koa (Koawin est  ): 22.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+006 
       Octanol/air (Koa) model:  1.45E+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 =  33.5472 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.826 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    :  85.27
      Log Koc:  1.931 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.612E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.072  days   
  Kb Half-Life at pH 7:      30.715  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.984E+017  hours   (4.16E+016 days)
    Half-Life from Model Lake : 1.089E+019  hours   (4.538E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       1.15e-006       7.65         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.822           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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