ChemSpider 2D Image | 2-(3-Chlorophenoxy)-N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}propanamide | C19H18ClN3O5S

2-(3-Chlorophenoxy)-N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}propanamide

  • Molecular FormulaC19H18ClN3O5S
  • Average mass435.881 Da
  • Monoisotopic mass435.065582 Da
  • ChemSpider ID2206005

More details:

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

2-(3-Chlorophenoxy)-N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}propanamide [ACD/IUPAC Name]
2-(3-Chlorophénoxy)-N-{4-[(5-méthyl-1,2-oxazol-3-yl)sulfamoyl]phényl}propanamide [French] [ACD/IUPAC Name]
2-(3-Chlorphenoxy)-N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}propanamid [German] [ACD/IUPAC Name]
Propanamide, 2-(3-chlorophenoxy)-N-[4-[[(5-methyl-3-isoxazolyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
2-(3-chlorophenoxy)-N-(4-{[(5-methyl-3-isoxazolyl)amino]sulfonyl}phenyl)propanamide
2-(3-chlorophenoxy)-N-(4-{[(5-methylisoxazol-3-yl)amino]sulfonyl}phenyl)propanamide
2-(3-Chloro-phenoxy)-N-[4-(5-methyl-isoxazol-3-ylsulfamoyl)-phenyl]-propionamide
2-(3-chlorophenoxy)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide
690967-04-5 [RN]
MFCD03391946

    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: 1.634
    Molar Refractivity: 107.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 488.47
    ACD/KOC (pH 5.5): 2672.39
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 28.00
    ACD/KOC (pH 7.4): 153.18
    Polar Surface Area: 119 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 301.2±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-014  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  0.7036
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.703E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -14.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7543
   Biowin2 (Non-Linear Model)     :   0.5794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8421  (months      )
   Biowin4 (Primary Survey Model) :   3.2675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1914
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4321
 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):  5.27E-009 Pa (3.95E-011 mm Hg)
  Log Koa (Koawin est  ): 18.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  570 
       Octanol/air (Koa) model:  6.43E+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 = 209.5419 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 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    :  6.166E+004
      Log Koc:  4.790 

 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 = 2.379 (BCF = 239.3)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.309E+013  hours   (5.453E+011 days)
    Half-Life from Model Lake : 1.428E+014  hours   (5.949E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       1.79e-005       1.22         1000       
   Water     8.49            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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