ChemSpider 2D Image | Butyl 3-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)benzoate | C22H21ClN2O4

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

  • Molecular FormulaC22H21ClN2O4
  • Average mass412.866 Da
  • Monoisotopic mass412.118988 Da
  • ChemSpider ID1281589

More details:

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

3-({[3-(2-Chlorophényl)-5-méthyl-1,2-oxazol-4-yl]carbonyl}amino)benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-, butyl ester [ACD/Index Name]
Butyl 3-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)benzoate [ACD/IUPAC Name]
Butyl-3-({[3-(2-chlorphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)benzoat [German] [ACD/IUPAC Name]
301680-67-1 [RN]
butyl 3-({[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)benzoate
butyl 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate
butyl 3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-amido]benzoate
butyl 3-{[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonylamino}benzoate

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

BIM-0041788.P001 [DBID]
CBMicro_041797 [DBID]
ZINC01787725 [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: 514.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.2±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 111.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2795.27
    ACD/KOC (pH 5.5): 10198.70
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2794.86
    ACD/KOC (pH 7.4): 10197.24
    Polar Surface Area: 81 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 325.2±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-012  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  0.04363
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.407E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -12.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9160
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2162
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4168
 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):  4.03E-008 Pa (3.02E-010 mm Hg)
  Log Koa (Koawin est  ): 17.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  74.5 
       Octanol/air (Koa) model:  1.87E+005 
   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 =  17.5985 E-12 cm3/molecule-sec
      Half-Life =     0.608 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.293 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    :  6.1E+004
      Log Koc:  4.785 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.283E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.414  days   
  Kb Half-Life at pH 7:       2.366  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.597 (BCF = 3958)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.751E+010  hours   (4.063E+009 days)
    Half-Life from Model Lake : 1.064E+012  hours   (4.432E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.000287        14.6         1000       
   Water     5.03            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  37.4            8.1e+003     0          
     Persistence Time: 2.85e+003 hr

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