Found 67 results

Search term: MF = 'C_{28}H_{28}ClN_{3}OS'
ChemSpider 2D Image | 3-[(2-Chlorobenzyl)sulfanyl]-5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole | C28H28ClN3OS

3-[(2-Chlorobenzyl)sulfanyl]-5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole

  • Molecular FormulaC28H28ClN3OS
  • Average mass490.059 Da
  • Monoisotopic mass489.164154 Da
  • ChemSpider ID1487588

More details:

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

3-[(2-Chlorbenzyl)sulfanyl]-5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-[(2-Chlorobenzyl)sulfanyl]-5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole [ACD/IUPAC Name]
3-[(2-Chlorobenzyl)sulfanyl]-5-[(4-cyclohexylphénoxy)méthyl]-4-phényl-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 3-[[(2-chlorophenyl)methyl]thio]-5-[(4-cyclohexylphenoxy)methyl]-4-phenyl- [ACD/Index Name]
3-[(2-chlorobenzyl)thio]-5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole
3-[(2-chlorophenyl)methylsulfanyl]-5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1,2,4-triazole
3-{[(2-chlorophenyl)methyl]sulfanyl}-5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole
348593-07-7 [RN]
4-({5-[(2-chlorophenyl)methylthio]-4-phenyl(1,2,4-triazol-3-yl)}methoxy)-1-cyclohexylbenzene
MFCD01204108

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

A2679/0114168 [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: 681.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.0±3.0 kJ/mol
    Flash Point: 366.1±34.3 °C
    Index of Refraction: 1.651
    Molar Refractivity: 142.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 9.37
    ACD/LogD (pH 5.5): 7.84
    ACD/BCF (pH 5.5): 537404.63
    ACD/KOC (pH 5.5): 439864.72
    ACD/LogD (pH 7.4): 7.84
    ACD/BCF (pH 7.4): 537412.25
    ACD/KOC (pH 7.4): 439871.00
    Polar Surface Area: 65 Å2
    Polarizability: 56.6±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 390.8±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) =  9.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-013  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  1.396e-005
       log Kow used: 9.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5267e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.619E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.10  (KowWin est)
  Log Kaw used:  -11.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6465
   Biowin2 (Non-Linear Model)     :   0.2073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7986  (months      )
   Biowin4 (Primary Survey Model) :   2.9888  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4601
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1067
 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):  5.53E-009 Pa (4.15E-011 mm Hg)
  Log Koa (Koawin est  ): 20.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  542 
       Octanol/air (Koa) model:  8.15E+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 =  54.0187 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.376 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    :  7.949E+008
      Log Koc:  8.900 

 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 = 1.929 (BCF = 85)
       log Kow used: 9.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.397E+010  hours   (5.819E+008 days)
    Half-Life from Model Lake : 1.524E+011  hours   (6.349E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00651         4.75         1000       
   Water     1.18            1.44e+003    1000       
   Soil      40.3            2.88e+003    1000       
   Sediment  58.5            1.3e+004     0          
     Persistence Time: 5.96e+003 hr

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