ChemSpider 2D Image | 4-(4-Methoxyphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide | C20H21N3O5S2

4-(4-Methoxyphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide

  • Molecular FormulaC20H21N3O5S2
  • Average mass447.528 Da
  • Monoisotopic mass447.092255 Da
  • ChemSpider ID1277375

More details:

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

4-(4-Methoxyphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamid [German] [ACD/IUPAC Name]
4-(4-Methoxyphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide [ACD/IUPAC Name]
4-(4-Méthoxyphénoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phényl]butanamide [French] [ACD/IUPAC Name]
Butanamide, 4-(4-methoxyphenoxy)-N-[4-[(2-thiazolylamino)sulfonyl]phenyl]- [ACD/Index Name]
4-(4-Methoxy-phenoxy)-N-[4-(thiazol-2-ylsulfamoyl)-phenyl]-butyramide
4-(4-methoxyphenoxy)-N-{4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}butanamide
433966-61-1 [RN]

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

BAS 03754028 [DBID]
ChemDiv3_003737 [DBID]
ZINC01778311 [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: 1.638
    Molar Refractivity: 115.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 91.06
    ACD/KOC (pH 5.5): 872.63
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 30.36
    ACD/KOC (pH 7.4): 290.96
    Polar Surface Area: 143 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 65.8±3.0 dyne/cm
    Molar Volume: 319.7±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-015  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  0.9818
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.455E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -17.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0085
   Biowin2 (Non-Linear Model)     :   0.9790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0397  (months      )
   Biowin4 (Primary Survey Model) :   3.5617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1287
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3317
 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):  5.32E-010 Pa (3.99E-012 mm Hg)
  Log Koa (Koawin est  ): 21.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E+003 
       Octanol/air (Koa) model:  3.85E+008 
   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 =  73.3325 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.750 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    :  3.442E+004
      Log Koc:  4.537 

 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 = 2.182 (BCF = 152.2)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+016  hours   (6.029E+014 days)
    Half-Life from Model Lake : 1.578E+017  hours   (6.577E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       1.83e-007       3.5          1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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