ChemSpider 2D Image | xenazoic acid | C23H21NO4

xenazoic acid

  • Molecular FormulaC23H21NO4
  • Average mass375.417 Da
  • Monoisotopic mass375.147064 Da
  • ChemSpider ID208850

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

1174-11-4 [RN]
4-[(2-[1,1'-Biphenyl]-4-yl-1-ethoxy-2-oxoethyl)amino]benzoic Acid
4-{[2-(4-Biphenylyl)-1-ethoxy-2-oxoethyl]amino}benzoesäure [German] [ACD/IUPAC Name]
4-{[2-(4-Biphenylyl)-1-ethoxy-2-oxoethyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 4-{[2-(4-biphénylyl)-1-éthoxy-2-oxoéthyl]amino}benzoïque [French] [ACD/IUPAC Name]
acide xénazoïque [French] [INN]
ácido xenazoico [Spanish] [INN]
acidum xenazoicum [Latin] [INN]
Benzoic acid, 4-[(2-[1,1'-biphenyl]-4-yl-1-ethoxy-2-oxoethyl)amino]- [ACD/Index Name]
Benzoic acid, p-(((4-biphenylylcarbonyl)ethoxymethyl)amino)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1019 [DBID]
66GFD5CD6K [DBID]
AIDS192767 [DBID]
AIDS-192767 [DBID]
CV 58903 [DBID]
NCIOpen2_007697 [DBID]
NSC43842 [DBID]
NSC58991 [DBID]
NSC59182 [DBID]
SKF 8318 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 628.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.7±3.0 kJ/mol
    Flash Point: 333.7±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 108.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.48
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 265.34
    ACD/KOC (pH 5.5): 1024.64
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 5.37
    ACD/KOC (pH 7.4): 20.73
    Polar Surface Area: 76 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 302.4±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-011  (Modified Grain method)
    MP  (exp database):  192 dec deg C
    Subcooled liquid VP: 1.72E-009 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):  0.2019
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6691 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 :   3.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.462E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -11.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2995
   Biowin2 (Non-Linear Model)     :   0.0200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3133  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0397
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0671
 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):  2.29E-007 Pa (1.72E-009 mm Hg)
  Log Koa (Koawin est  ): 16.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.1 
       Octanol/air (Koa) model:  1.87E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.5058 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  478.1
      Log Koc:  2.680 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.009E+010  hours   (1.254E+009 days)
    Half-Life from Model Lake : 3.283E+011  hours   (1.368E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       5.6e-005        2.3          1000       
   Water     7.79            900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  20.7            8.1e+003     0          
     Persistence Time: 2.3e+003 hr

    Click to predict properties on the Chemicalize site


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