ChemSpider 2D Image | 2-({3-[(2-Ethylbutanoyl)amino]benzoyl}amino)benzoic acid | C20H22N2O4

2-({3-[(2-Ethylbutanoyl)amino]benzoyl}amino)benzoic acid

  • Molecular FormulaC20H22N2O4
  • Average mass354.400 Da
  • Monoisotopic mass354.157959 Da
  • ChemSpider ID17535410

More details:

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

2-({3-[(2-Ethylbutanoyl)amino]benzoyl}amino)benzoesäure [German] [ACD/IUPAC Name]
2-({3-[(2-Ethylbutanoyl)amino]benzoyl}amino)benzoic acid [ACD/IUPAC Name]
Acide 2-({3-[(2-éthylbutanoyl)amino]benzoyl}amino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[3-[(2-ethyl-1-oxobutyl)amino]benzoyl]amino]- [ACD/Index Name]
2-((3-[(2-Ethylbutanoyl)amino]benzoyl)amino)benzoic acid
2-({3-[(2-Ethylbutanoyl)amino]benzoyl}amino)-benzoic acid
2-(3-(2-Ethylbutanamido)benzamido)benzoic acid
2-[({3-[(2-ethylbutanoyl)amino]phenyl}carbonyl)amino]benzoic acid
2-[[3-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid
2-[3-(2-ETHYLBUTANAMIDO)BENZAMIDO]BENZOIC ACID
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 525.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 271.4±25.9 °C
    Index of Refraction: 1.636
    Molar Refractivity: 100.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 5.89
    ACD/KOC (pH 5.5): 31.85
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.05
    Polar Surface Area: 96 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 280.3±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-014  (Modified Grain method)
    Subcooled liquid VP: 2.24E-011 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):  0.7007
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3697 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 :   1.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.148E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -14.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1760
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3954  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7550  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4027
   Biowin6 (MITI Non-Linear Model):   0.1506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0705
 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):  2.99E-009 Pa (2.24E-011 mm Hg)
  Log Koa (Koawin est  ): 18.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+003 
       Octanol/air (Koa) model:  1.68E+006 
   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 =  20.1721 E-12 cm3/molecule-sec
      Half-Life =     0.530 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.363 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    :  509.4
      Log Koc:  2.707 

 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: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.93E+012  hours   (3.304E+011 days)
    Half-Life from Model Lake :  8.65E+013  hours   (3.604E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       6.97e-005       12.7         1000       
   Water     9.75            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  8.98            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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