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Search term: FXSDCGINFVPSNN (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-{[4-Allyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-chloro-2-methylphenyl)acetamide | C21H21ClN4OS

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

  • Molecular FormulaC21H21ClN4OS
  • Average mass412.936 Da
  • Monoisotopic mass412.112457 Da
  • ChemSpider ID1543460

More details:

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

2-{[4-Allyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-chlor-2-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[4-Allyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-chloro-2-methylphenyl)acetamide [ACD/IUPAC Name]
2-{[4-Allyl-5-(3-méthylphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-chloro-2-méthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(4-chloro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
849027-59-4 [RN]
N-(4-chloro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
N-(4-chloro-2-methylphenyl)-2-[5-(3-methylphenyl)-4-prop-2-enyl(1,2,4-triazol-3-ylthio)]acetamide
N-(4-chloro-2-methylphenyl)-2-{[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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

ZINC02453654 [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: 6.59
    ACD/LogD (pH 5.5): 5.46
    ACD/BCF (pH 5.5): 8330.62
    ACD/KOC (pH 5.5): 22284.57
    ACD/LogD (pH 7.4): 5.46
    ACD/BCF (pH 7.4): 8330.90
    ACD/KOC (pH 7.4): 22285.33
    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) =  4.98

 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):  0.142
       log Kow used: 4.98 (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]:  8.341E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -12.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.508
      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  ): 17.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  287 
       Octanol/air (Koa) model:  7.91E+004 
   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 =  46.3570 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.769 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 = 3.135 (BCF = 1365)
       log Kow used: 4.98 (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:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.000567        4.46         1000       
   Water     6.25            1.44e+003    1000       
   Soil      75.5            2.88e+003    1000       
   Sediment  18.3            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

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