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

2-(4-Chloro-3-methylphenoxy)-N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}acetamide

  • Molecular FormulaC19H18ClN3O5S
  • Average mass435.881 Da
  • Monoisotopic mass435.065582 Da
  • ChemSpider ID927793

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

2-(4-Chlor-3-methylphenoxy)-N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}acetamid [German] [ACD/IUPAC Name]
2-(4-Chloro-3-methylphenoxy)-N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}acetamide [ACD/IUPAC Name]
2-(4-Chloro-3-méthylphénoxy)-N-{4-[(5-méthyl-1,2-oxazol-3-yl)sulfamoyl]phényl}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-chloro-3-methylphenoxy)-N-[4-[[(5-methyl-3-isoxazolyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
2-(4-chloro-3-methylphenoxy)-N-(4-{[(5-methyl-3-isoxazolyl)amino]sulfonyl}phenyl)acetamide
2-(4-chloro-3-methylphenoxy)-N-(4-{[(5-methylisoxazol-3-yl)amino]sulfonyl}phenyl)acetamide
2-(4-Chloro-3-methyl-phenoxy)-N-[4-(5-methyl-isoxazol-3-ylsulfamoyl)-phenyl]-acetamide
2-(4-chloro-3-methylphenoxy)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
650614-69-0 [RN]
AC1LLP7Z
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41876874 [DBID]
BAS 07121054 [DBID]
ZINC00806702 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.636
    Molar Refractivity: 107.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 381.44
    ACD/KOC (pH 5.5): 2240.11
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 21.94
    ACD/KOC (pH 7.4): 128.86
    Polar Surface Area: 119 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 65.7±3.0 dyne/cm
    Molar Volume: 300.5±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-014  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  0.5452
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.944E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -14.498  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8090
   Biowin2 (Non-Linear Model)     :   0.7104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7673  (months      )
   Biowin4 (Primary Survey Model) :   3.1990  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0585
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4370
 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):  3.45E-009 Pa (2.59E-011 mm Hg)
  Log Koa (Koawin est  ): 18.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  869 
       Octanol/air (Koa) model:  1.04E+006 
   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 = 204.5450 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 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 = 2.479 (BCF = 301.2)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.573E+013  hours   (6.555E+011 days)
    Half-Life from Model Lake : 1.716E+014  hours   (7.151E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       2.28e-005       1.25         1000       
   Water     8.32            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.42            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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