ChemSpider 2D Image | Butyl 4-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}benzoate | C22H22N2O4

Butyl 4-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}benzoate

  • Molecular FormulaC22H22N2O4
  • Average mass378.421 Da
  • Monoisotopic mass378.157959 Da
  • ChemSpider ID1621148

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

4-{[(5-Méthyl-3-phényl-1,2-oxazol-4-yl)carbonyl]amino}benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino]-, butyl ester [ACD/Index Name]
Butyl 4-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}benzoate [ACD/IUPAC Name]
Butyl-4-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}benzoat [German] [ACD/IUPAC Name]
544662-22-8 [RN]
AC1M2E5P
AGN-PC-0KCYYT
AKOS003292598
butyl 4-(5-methyl-3-phenyl-1,2-oxazole-4-amido)benzoate
butyl 4-(5-methyl-3-phenylisoxazole-4-carboxamido)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41926712 [DBID]
ZINC02767099 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 506.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 259.8±30.1 °C
    Index of Refraction: 1.594
    Molar Refractivity: 106.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 835.45
    ACD/KOC (pH 5.5): 4296.45
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 835.36
    ACD/KOC (pH 7.4): 4295.99
    Polar Surface Area: 81 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 313.3±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-012  (Modified Grain method)
    Subcooled liquid VP: 9.17E-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):  0.253
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24278 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.640E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -12.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2429
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6944  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9416  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3208
   Biowin6 (MITI Non-Linear Model):   0.0854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8917
 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):  1.22E-007 Pa (9.17E-010 mm Hg)
  Log Koa (Koawin est  ): 17.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.5 
       Octanol/air (Koa) model:  3.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2045 E-12 cm3/molecule-sec
      Half-Life =     0.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.053 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    :  3.69E+004
      Log Koc:  4.567 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.717E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.052  days   
  Kb Half-Life at pH 7:       4.656  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.101 (BCF = 1262)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.945E+010  hours   (2.894E+009 days)
    Half-Life from Model Lake : 7.576E+011  hours   (3.157E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.000157        12.1         1000       
   Water     8.42            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  16.9            8.1e+003     0          
     Persistence Time: 2.2e+003 hr

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