ChemSpider 2D Image | 4-(2-Chlorophenyl)-5-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-1,2-oxazole-3-carboxamide | C19H18ClN3O4S

4-(2-Chlorophenyl)-5-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-1,2-oxazole-3-carboxamide

  • Molecular FormulaC19H18ClN3O4S
  • Average mass419.882 Da
  • Monoisotopic mass419.070648 Da
  • ChemSpider ID1075807

More details:

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

3-Isoxazolecarboxamide, N-[2-[4-(aminosulfonyl)phenyl]ethyl]-4-(2-chlorophenyl)-5-methyl- [ACD/Index Name]
4-(2-Chlorophenyl)-5-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-1,2-oxazole-3-carboxamide [ACD/IUPAC Name]
4-(2-Chlorophényl)-5-méthyl-N-[2-(4-sulfamoylphényl)éthyl]-1,2-oxazole-3-carboxamide [French] [ACD/IUPAC Name]
4-(2-Chlorphenyl)-5-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-1,2-oxazol-3-carboxamid [German] [ACD/IUPAC Name]
4-(2-Chloro-phenyl)-5-methyl-isoxazole-3-carboxylic acid [2-(4-sulfamoyl-phenyl)-ethyl]-amide
443291-08-5 [RN]
ARFWBOMICHYWRL-UHFFFAOYSA-N
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-4-(2-chlorophenyl)-5-methyl-3-isoxazolecarboxamide
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-4-(2-chlorophenyl)-5-methylisoxazole-3-carboxamide

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

ZINC01101480 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.611
    Molar Refractivity: 106.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.54
    ACD/KOC (pH 5.5): 392.76
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.49
    ACD/KOC (pH 7.4): 392.05
    Polar Surface Area: 124 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 305.5±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-014  (Modified Grain method)
    Subcooled liquid VP: 1.32E-011 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):  1.94
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.091E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -14.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6847
   Biowin2 (Non-Linear Model)     :   0.2453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8608  (months      )
   Biowin4 (Primary Survey Model) :   3.1450  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3033
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3651
 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):  1.76E-009 Pa (1.32E-011 mm Hg)
  Log Koa (Koawin est  ): 18.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+003 
       Octanol/air (Koa) model:  8.85E+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 =  22.6198 E-12 cm3/molecule-sec
      Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.674 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    :  2.851E+005
      Log Koc:  5.455 

 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 = 2.072 (BCF = 118.1)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.443E+013  hours   (1.851E+012 days)
    Half-Life from Model Lake : 4.847E+014  hours   (2.02E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       1.66e-005       11.3         1000       
   Water     9.03            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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