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Search term: MF = 'C_{22}H_{19}ClN_{4}O_{2}S'
ChemSpider 2D Image | N-(3-Chloro-4-methylphenyl)-2-{[5-(3-hydroxy-2-naphthyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C22H19ClN4O2S

N-(3-Chloro-4-methylphenyl)-2-{[5-(3-hydroxy-2-naphthyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

  • Molecular FormulaC22H19ClN4O2S
  • Average mass438.930 Da
  • Monoisotopic mass438.091736 Da
  • ChemSpider ID20136236

More details:

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

Acetamide, N-(3-chloro-4-methylphenyl)-2-[[5-(3-hydroxy-2-naphthalenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(3-Chlor-4-methylphenyl)-2-{[5-(3-hydroxy-2-naphthyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methylphenyl)-2-{[5-(3-hydroxy-2-naphthyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(3-Chloro-4-méthylphényl)-2-{[5-(3-hydroxy-2-naphtyl)-4-méthyl-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
697229-72-4 [RN]
AC1O9O5A
AGN-PC-0LR3VG
MFCD05855459
N-(3-chloro-4-methylphenyl)-2-((5-(3-hydroxynaphthalen-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamide
N-(3-chloro-4-methylphenyl)-2-[[(5E)-4-methyl-5-(3-oxonaphthalen-2-ylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
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    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: 1.694
    Molar Refractivity: 120.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.55
    ACD/LogD (pH 5.5): 5.35
    ACD/BCF (pH 5.5): 6817.55
    ACD/KOC (pH 5.5): 19302.41
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6452.44
    ACD/KOC (pH 7.4): 18268.67
    Polar Surface Area: 105 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 54.4±7.0 dyne/cm
    Molar Volume: 314.0±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-017  (Modified Grain method)
    Subcooled liquid VP: 5.48E-014 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):  0.4828
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.974E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -17.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7368
   Biowin2 (Non-Linear Model)     :   0.2568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9499  (months      )
   Biowin4 (Primary Survey Model) :   3.2257  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2314
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3376
 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):  7.31E-012 Pa (5.48E-014 mm Hg)
  Log Koa (Koawin est  ): 22.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E+005 
       Octanol/air (Koa) model:  8.38E+009 
   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 =  99.2269 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.033E+006
      Log Koc:  6.702 

 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 = 3.032 (BCF = 1077)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.415E+016  hours   (1.006E+015 days)
    Half-Life from Model Lake : 2.634E+017  hours   (1.098E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       7.26e-006       2.59         1000       
   Water     6.7             1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  14.7            1.3e+004     0          
     Persistence Time: 3.34e+003 hr

    Click to predict properties on the Chemicalize site


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