ChemSpider 2D Image | 2'-{[3-(2-Furoylamino)phenyl]carbamoyl}-2-biphenylcarboxylic acid | C25H18N2O5

2'-{[3-(2-Furoylamino)phenyl]carbamoyl}-2-biphenylcarboxylic acid

  • Molecular FormulaC25H18N2O5
  • Average mass426.421 Da
  • Monoisotopic mass426.121582 Da
  • ChemSpider ID925406

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

[1,1'-Biphenyl]-2-carboxylic acid, 2'-[[[3-[(2-furanylcarbonyl)amino]phenyl]amino]carbonyl]- [ACD/Index Name]
2'-{[3-(2-Furoylamino)phenyl]carbamoyl}-2-biphenylcarbonsäure [German] [ACD/IUPAC Name]
2'-{[3-(2-Furoylamino)phenyl]carbamoyl}-2-biphenylcarboxylic acid [ACD/IUPAC Name]
2'-{[3-(2-Furoylamino)phenyl]carbamoyl}biphenyl-2-carboxylic acid
Acide 2'-{[3-(2-furoylamino)phényl]carbamoyl}-2-biphénylcarboxylique [French] [ACD/IUPAC Name]
2'-((3-(furan-2-carboxamido)phenyl)carbamoyl)-[1,1'-biphenyl]-2-carboxylic acid
2'-({[3-(2-furoylamino)phenyl]amino}carbonyl)-2-biphenylcarboxylic acid
2'-({[3-(2-furoylamino)phenyl]amino}carbonyl)biphenyl-2-carboxylic acid
2'-({3-[(furan-2-ylcarbonyl)amino]phenyl}carbamoyl)biphenyl-2-carboxylic acid
2-[2-[[3-(furan-2-carbonylamino)phenyl]carbamoyl]phenyl]benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06635962 [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: 512.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 263.9±28.7 °C
    Index of Refraction: 1.702
    Molar Refractivity: 119.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 11.64
    ACD/KOC (pH 5.5): 66.32
    ACD/LogD (pH 7.4): 0.92
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.17
    Polar Surface Area: 109 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 65.6±3.0 dyne/cm
    Molar Volume: 307.8±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  731.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-017  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  1.12
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020226 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 :   6.77E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.711E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -16.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1417
   Biowin2 (Non-Linear Model)     :   0.9915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2363  (months      )
   Biowin4 (Primary Survey Model) :   3.6511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1970
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4655
 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):  3.27E-012 Pa (2.45E-014 mm Hg)
  Log Koa (Koawin est  ): 20.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E+005 
       Octanol/air (Koa) model:  6E+007 
   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 = 120.8494 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  8912
      Log Koc:  3.950 

 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: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.786E+015  hours   (7.441E+013 days)
    Half-Life from Model Lake : 1.948E+016  hours   (8.118E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.0003          2.12         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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