ChemSpider 2D Image | 2-{[4-Allyl-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,4-dimethylphenyl)acetamide | C21H21ClN4OS

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

  • Molecular FormulaC21H21ClN4OS
  • Average mass412.936 Da
  • Monoisotopic mass412.112457 Da
  • ChemSpider ID1542893

More details:






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

2-{[4-Allyl-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,4-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-{[4-Allyl-5-(4-chlorophényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,4-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
2-{[4-Allyl-5-(4-chlorphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,4-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[5-(4-chlorophenyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-N-(3,4-dimethylphenyl)- [ACD/Index Name]
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
2-{[5-(4-chlorophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,4-dimethylphenyl)acetamide
849018-93-5 [RN]

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

ZINC02452720 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.635
    Molar Refractivity: 117.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.38
    ACD/LogD (pH 5.5): 5.59
    ACD/BCF (pH 5.5): 10504.67
    ACD/KOC (pH 5.5): 26308.00
    ACD/LogD (pH 7.4): 5.59
    ACD/BCF (pH 7.4): 10505.22
    ACD/KOC (pH 7.4): 26309.38
    Polar Surface Area: 85 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 328.4±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) =  5.54
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  599.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  258.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.18E-013  (Modified Grain method)
        Subcooled liquid VP: 7.83E-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):  0.04688
           log Kow used: 5.54 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.074876 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.25E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.527E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.54  (KowWin est)
      Log Kaw used:  -12.528  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.068
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6880
       Biowin2 (Non-Linear Model)     :   0.2640
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8761  (months      )
       Biowin4 (Primary Survey Model) :   3.1550  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1257
       Biowin6 (MITI Non-Linear Model):   0.0018
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7142
     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):  1.04E-008 Pa (7.83E-011 mm Hg)
      Log Koa (Koawin est  ): 18.068
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  287 
           Octanol/air (Koa) model:  2.87E+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 =  73.7945 E-12 cm3/molecule-sec
          Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.739 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    :  1.582E+006
          Log Koc:  6.199 
    
     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 = 3.569 (BCF = 3706)
           log Kow used: 5.54 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.641E+011  hours   (6.838E+009 days)
        Half-Life from Model Lake :  1.79E+012  hours   (7.459E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              88.76  percent
        Total biodegradation:        0.75  percent
        Total sludge adsorption:    88.02  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       0.00045         3.02         1000       
       Water     3.9             1.44e+003    1000       
       Soil      60              2.88e+003    1000       
       Sediment  36              1.3e+004     0          
         Persistence Time: 4.35e+003 hr
    
    
    
    
                        

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