ChemSpider 2D Image | N-{3-[(1E)-N-{[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}ethanehydrazonoyl]phenyl}-2-methylpropanamide | C23H23ClN4O3

N-{3-[(1E)-N-{[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}ethanehydrazonoyl]phenyl}-2-methylpropanamide

  • Molecular FormulaC23H23ClN4O3
  • Average mass438.907 Da
  • Monoisotopic mass438.145874 Da
  • ChemSpider ID7892000

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Isoxazolecarboxylic acid, 3-(2-chlorophenyl)-5-methyl-, 2-[(1E)-1-[3-[(2-methyl-1-oxopropyl)amino]phenyl]ethylidene]hydrazide [ACD/Index Name]
N-{3-[(1E)-N-{[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}ethanehydrazonoyl]phenyl}-2-methylpropanamide [ACD/IUPAC Name]
N-{3-[(1E)-N-{[3-(2-Chlorophényl)-5-méthyl-1,2-oxazol-4-yl]carbonyl}ethanehydrazonoyl]phényl}-2-méthylpropanamide [French] [ACD/IUPAC Name]
N-{3-[(1E)-N-{[3-(2-Chlorphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}ethanehydrazonoyl]phenyl}-2-methylpropanamid [German] [ACD/IUPAC Name]
3-(2-chlorophenyl)-N-[1-[3-(isobutyrylamino)phenyl]ethylideneamino]-5-methyl-isoxazole-4-carboxamide
N-[3-(1-{[3-(2-Chloro-phenyl)-5-methyl-isoxazole-4-carbonyl]-hydrazono}-ethyl)-phenyl]-isobutyramide
N-[3-(N-{[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}ethanehydrazonoyl)phenyl]-2-methylpropanamide
N-{3-[(1E)-1-(2-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}hydrazinylidene)ethyl]phenyl}-2-methylpropanamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.618
Molar Refractivity: 120.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 521.86
ACD/KOC (pH 5.5): 3067.81
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 521.82
ACD/KOC (pH 7.4): 3067.56
Polar Surface Area: 97 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 342.8±7.0 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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-015  (Modified Grain method)
    Subcooled liquid VP: 1.45E-012 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):  0.07247
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21806 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -13.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6210
   Biowin2 (Non-Linear Model)     :   0.1223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8936  (months      )
   Biowin4 (Primary Survey Model) :   3.1860  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4031
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6738
 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):  1.93E-010 Pa (1.45E-012 mm Hg)
  Log Koa (Koawin est  ): 18.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+004 
       Octanol/air (Koa) model:  6.04E+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 =  45.7633 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.805 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    :  4.905E+005
      Log Koc:  5.691 

 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 = 3.252 (BCF = 1786)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.154E+011  hours   (3.814E+010 days)
    Half-Life from Model Lake : 9.986E+012  hours   (4.161E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.006           5.61         1000       
   Water     5.77            1.44e+003    1000       
   Soil      70.9            2.88e+003    1000       
   Sediment  23.3            1.3e+004     0          
     Persistence Time: 3.56e+003 hr

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