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ChemSpider 2D Image | 2-({3-[4-(2-Pyridinyl)phenyl]propanoyl}amino)benzoic acid | C21H18N2O3

2-({3-[4-(2-Pyridinyl)phenyl]propanoyl}amino)benzoic acid

  • Molecular FormulaC21H18N2O3
  • Average mass346.379 Da
  • Monoisotopic mass346.131744 Da
  • ChemSpider ID9741175

More details:

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

2-({3-[4-(2-Pyridinyl)phenyl]propanoyl}amino)benzoesäure [German] [ACD/IUPAC Name]
2-({3-[4-(2-Pyridinyl)phenyl]propanoyl}amino)benzoic acid [ACD/IUPAC Name]
2-({3-[4-(pyridin-2-yl)phenyl]propanoyl}amino)benzoic acid
Acide 2-({3-[4-(2-pyridinyl)phényl]propanoyl}amino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[1-oxo-3-[4-(2-pyridinyl)phenyl]propyl]amino]- [ACD/Index Name]
2-(3-(4-(pyridin-2-yl)phenyl)propanamido)benzoic acid
Biaryl Anthranilide Analogue, 2a
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL391603/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 626.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 332.6±31.5 °C
Index of Refraction: 1.654
Molar Refractivity: 99.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 22.39
ACD/KOC (pH 5.5): 91.62
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 1.62
ACD/KOC (pH 7.4): 6.65
Polar Surface Area: 79 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 270.8±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-013  (Modified Grain method)
    Subcooled liquid VP: 1.53E-010 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):  0.5536
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.235 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 :   1.34E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.075E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -16.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8697
   Biowin2 (Non-Linear Model)     :   0.8950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1783  (months      )
   Biowin4 (Primary Survey Model) :   3.4739  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2441
   Biowin6 (MITI Non-Linear Model):   0.0543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0661
 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):  2.04E-008 Pa (1.53E-010 mm Hg)
  Log Koa (Koawin est  ): 21.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  147 
       Octanol/air (Koa) model:  2.64E+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 =  14.3913 E-12 cm3/molecule-sec
      Half-Life =     0.743 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.919 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    :  1E+004
      Log Koc:  4.000 

 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: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.132E+014  hours   (3.388E+013 days)
    Half-Life from Model Lake : 8.871E+015  hours   (3.696E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       5.57e-008       17.8         1000       
   Water     6.96            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

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