ChemSpider 2D Image | Cyclohexyl [(5-{[(2-chlorophenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate | C23H25ClN4O2S

Cyclohexyl [(5-{[(2-chlorophenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate

  • Molecular FormulaC23H25ClN4O2S
  • Average mass456.988 Da
  • Monoisotopic mass456.138672 Da
  • ChemSpider ID2389559

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

[(5-{[(2-Chlorophényl)amino]méthyl}-4-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]acétate de cyclohexyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-[[(2-chlorophenyl)amino]methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-, cyclohexyl ester [ACD/Index Name]
Cyclohexyl [(5-{[(2-chlorophenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate [ACD/IUPAC Name]
Cyclohexyl-[(5-{[(2-chlorphenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetat [German] [ACD/IUPAC Name]
332946-11-9 [RN]
AC1MJGC3
AGN-PC-0KPPYZ
AKOS000573969
cyclohexyl ({5-[(2-chloroanilino)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetate
cyclohexyl 2-((5-(((2-chlorophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40751049 [DBID]
BAS 02053084 [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: 660.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.2±3.0 kJ/mol
    Flash Point: 353.5±34.3 °C
    Index of Refraction: 1.662
    Molar Refractivity: 126.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.61
    ACD/LogD (pH 5.5): 5.47
    ACD/BCF (pH 5.5): 8430.13
    ACD/KOC (pH 5.5): 22474.81
    ACD/LogD (pH 7.4): 5.47
    ACD/BCF (pH 7.4): 8430.55
    ACD/KOC (pH 7.4): 22475.92
    Polar Surface Area: 94 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 341.0±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-012  (Modified Grain method)
    Subcooled liquid VP: 3.75E-010 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):  0.02063
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.314E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -14.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4161
   Biowin2 (Non-Linear Model)     :   0.1788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0099  (months      )
   Biowin4 (Primary Survey Model) :   3.1485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2764
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8548
 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):  5E-008 Pa (3.75E-010 mm Hg)
  Log Koa (Koawin est  ): 20.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60 
       Octanol/air (Koa) model:  8.07E+007 
   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 =  38.6481 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.142E+006
      Log Koc:  6.497 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.958E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.267  days   
  Kb Half-Life at pH 7:     202.667  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.641 (BCF = 4374)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.851E+013  hours   (1.605E+012 days)
    Half-Life from Model Lake : 4.201E+014  hours   (1.75E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       3.8e-007        6.64         1000       
   Water     3.5             1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  38.9            1.3e+004     0          
     Persistence Time: 4.56e+003 hr

    Click to predict properties on the Chemicalize site


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