ChemSpider 2D Image | 2-({4-Allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-sulfamoylphenyl)acetamide | C20H20ClN5O4S2

2-({4-Allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-sulfamoylphenyl)acetamide

  • Molecular FormulaC20H20ClN5O4S2
  • Average mass493.987 Da
  • Monoisotopic mass493.064514 Da
  • ChemSpider ID1433648

More details:

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

2-({4-Allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-sulfamoylphenyl)acetamide [ACD/IUPAC Name]
2-({4-Allyl-5-[(4-chlorophénoxy)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-sulfamoylphényl)acétamide [French] [ACD/IUPAC Name]
2-({4-Allyl-5-[(4-chlorphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-sulfamoylphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, N-[4-(aminosulfonyl)phenyl]-2-[[5-[(4-chlorophenoxy)methyl]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
2-({5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-sulfamoylphenyl)acetamide
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
2-[4-Allyl-5-(4-chloro-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-sulfamoyl-phenyl)-acetamide
2-{[5-(4-chlorophenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-sulfamoylphenyl)acetamide
2-{5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl(1,2,4-triazol-3-ylthio)}-N-(4-sulfamoylphenyl)acetamide
896821-98-0 [RN]

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

MLS000551782 [DBID]
SMR000145707 [DBID]
ZINC02211890 [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: 1.672
    Molar Refractivity: 126.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 123.72
    ACD/KOC (pH 5.5): 1094.91
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 123.38
    ACD/KOC (pH 7.4): 1091.84
    Polar Surface Area: 163 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 60.1±7.0 dyne/cm
    Molar Volume: 337.4±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-016  (Modified Grain method)
    Subcooled liquid VP: 1.85E-013 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):  0.7253
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.210E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -17.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6720
   Biowin2 (Non-Linear Model)     :   0.2532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7886  (months      )
   Biowin4 (Primary Survey Model) :   3.2522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3020
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8954
 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):  2.47E-011 Pa (1.85E-013 mm Hg)
  Log Koa (Koawin est  ): 21.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+005 
       Octanol/air (Koa) model:  7.35E+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 =  47.4285 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.706 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  4.024E+005
      Log Koc:  5.605 

 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 = 2.035 (BCF = 108.3)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.487E+016  hours   (1.87E+015 days)
    Half-Life from Model Lake : 4.895E+017  hours   (2.04E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       1.57e-006       4.38         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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