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Search term: MF = 'C_{19}H_{14}N_{2}O_{3}'
ChemSpider 2D Image | 2'-(2-Pyridinylcarbamoyl)-2-biphenylcarboxylic acid | C19H14N2O3

2'-(2-Pyridinylcarbamoyl)-2-biphenylcarboxylic acid

  • Molecular FormulaC19H14N2O3
  • Average mass318.326 Da
  • Monoisotopic mass318.100433 Da
  • ChemSpider ID622291

More details:

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

[1,1'-Biphenyl]-2-carboxylic acid, 2'-[(2-pyridinylamino)carbonyl]- [ACD/Index Name]
2'-(2-Pyridinylcarbamoyl)-2-biphenylcarbonsäure [German] [ACD/IUPAC Name]
2'-(2-Pyridinylcarbamoyl)-2-biphenylcarboxylic acid [ACD/IUPAC Name]
2'-(pyridin-2-ylcarbamoyl)biphenyl-2-carboxylic acid
Acide 2'-(2-pyridinylcarbamoyl)-2-biphénylcarboxylique [French] [ACD/IUPAC Name]
124214-12-6 [RN]
2'-[(2-pyridinylamino)carbonyl][1,1'-biphenyl]-2-carboxylic acid
2'-[(2-pyridinylamino)carbonyl]-2-biphenylcarboxylic acid
2'-[(pyridin-2-ylamino)carbonyl]biphenyl-2-carboxylic acid
2-[2-(N-(2-pyridyl)carbamoyl)phenyl]benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0022130.P001 [DBID]
CBMicro_022363 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 469.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 238.0±24.6 °C
    Index of Refraction: 1.680
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 2.10
    ACD/KOC (pH 5.5): 18.68
    ACD/LogD (pH 7.4): 0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 79 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 239.3±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-012  (Modified Grain method)
    Subcooled liquid VP: 6.13E-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):  12.56
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.3 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 :   2.47E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.937E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -15.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8284
   Biowin2 (Non-Linear Model)     :   0.8770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3152  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3338
   Biowin6 (MITI Non-Linear Model):   0.0869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0297
 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):  8.17E-008 Pa (6.13E-010 mm Hg)
  Log Koa (Koawin est  ): 19.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.7 
       Octanol/air (Koa) model:  5.83E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2182 E-12 cm3/molecule-sec
      Half-Life =     1.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1252
      Log Koc:  3.098 

 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: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.229E+014  hours   (1.762E+013 days)
    Half-Life from Model Lake : 4.614E+015  hours   (1.922E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       4.34e-008       35.6         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.645           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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