ChemSpider 2D Image | N-sec-Butyl-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide | C15H17ClN2O2

N-sec-Butyl-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

  • Molecular FormulaC15H17ClN2O2
  • Average mass292.761 Da
  • Monoisotopic mass292.097870 Da
  • ChemSpider ID2126990

More details:

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

4-Isoxazolecarboxamide, 3-(2-chlorophenyl)-5-methyl-N-(1-methylpropyl)- [ACD/Index Name]
N-sec-Butyl-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
N-sec-Butyl-3-(2-chlorophényl)-5-méthyl-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
N-sec-Butyl-3-(2-chlorphenyl)-5-methyl-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]-N-(methylpropyl)carboxamide
3-(2-Chloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid sec-butylamide
3-(2-chlorophenyl)-5-methyl-N-(1-methylpropyl)isoxazole-4-carboxamide
331847-88-2 [RN]
MFCD01182880
N-(butan-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11636083 [DBID]
BAS 00628965 [DBID]
BIM-0023144.P001 [DBID]
CBMicro_023204 [DBID]
EU-0009838 [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: 422.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 209.2±28.7 °C
    Index of Refraction: 1.542
    Molar Refractivity: 78.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 86.97
    ACD/KOC (pH 5.5): 850.74
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.97
    ACD/KOC (pH 7.4): 850.74
    Polar Surface Area: 55 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 249.2±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-008  (Modified Grain method)
    Subcooled liquid VP: 5.65E-007 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):  7.98
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.358E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -9.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6906
   Biowin2 (Non-Linear Model)     :   0.5261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2165  (months      )
   Biowin4 (Primary Survey Model) :   3.3969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0479
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1866
 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):  7.53E-005 Pa (5.65E-007 mm Hg)
  Log Koa (Koawin est  ): 13.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0398 
       Octanol/air (Koa) model:  4.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.59 
       Mackay model           :  0.761 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9918 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.357E+004
      Log Koc:  4.372 

 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 = 2.212 (BCF = 162.8)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.332E+008  hours   (5.551E+006 days)
    Half-Life from Model Lake : 1.453E+009  hours   (6.055E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.000106        9.51         1000       
   Water     8.77            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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