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Search term: MF = 'C_{16}H_{17}ClN_{4}OS'
ChemSpider 2D Image | 2-[(4-Allyl-5-cyclopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide | C16H17ClN4OS

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

  • Molecular FormulaC16H17ClN4OS
  • Average mass348.850 Da
  • Monoisotopic mass348.081146 Da
  • ChemSpider ID779939

More details:

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

2-[(4-Allyl-5-cyclopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide [ACD/IUPAC Name]
2-[(4-Allyl-5-cyclopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophényl)acétamide [French] [ACD/IUPAC Name]
2-[(4-Allyl-5-cyclopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, N-(4-chlorophenyl)-2-[[5-cyclopropyl-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
2-(4-Allyl-5-cyclopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-chloro-phenyl)-acetamide
2-[(4-allyl-5-cyclopropyl-4H-1,2,4-triazol-3-yl)thio]-N-(4-chlorophenyl)acetamide
693234-36-5 [RN]
acetamide, N-(4-chlorophenyl)-2-[[5-cyclopropyl-4-(2-propenyl)-4H-1,2,4-triazol-3-yl]thio]-
N-(4-chlorophenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
N-(4-chlorophenyl)-2-{[5-cyclopropyl-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

ZINC00467977 [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: 1.684
    Molar Refractivity: 94.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 195.70
    ACD/KOC (pH 5.5): 1520.15
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 195.75
    ACD/KOC (pH 7.4): 1520.56
    Polar Surface Area: 85 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 54.2±7.0 dyne/cm
    Molar Volume: 249.8±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.19E-008 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):  2.281
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.012E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -11.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6639
   Biowin2 (Non-Linear Model)     :   0.3336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0926  (months      )
   Biowin4 (Primary Survey Model) :   3.3160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0129
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0058
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 15.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  968 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5384 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.513 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.418E+004
      Log Koc:  4.974 

 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 = 2.402 (BCF = 252.6)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.647E+010  hours   (6.862E+008 days)
    Half-Life from Model Lake : 1.797E+011  hours   (7.486E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       3.36e-005       5.38         1000       
   Water     8.45            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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