ChemSpider 2D Image | 1-(4-Cyclohexylphenyl)-2-{[4-(2,4-difluorophenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone | C28H25F2N3OS

1-(4-Cyclohexylphenyl)-2-{[4-(2,4-difluorophenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone

  • Molecular FormulaC28H25F2N3OS
  • Average mass489.579 Da
  • Monoisotopic mass489.168640 Da
  • ChemSpider ID2511050

More details:

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

1-(4-Cyclohexylphenyl)-2-{[4-(2,4-difluorophenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone [ACD/IUPAC Name]
1-(4-Cyclohexylphényl)-2-{[4-(2,4-difluorophényl)-5-phényl-4H-1,2,4-triazol-3-yl]sulfanyl}éthanone [French] [ACD/IUPAC Name]
1-(4-Cyclohexylphenyl)-2-{[4-(2,4-difluorphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-(4-cyclohexylphenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 665.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 356.2±34.3 °C
Index of Refraction: 1.647
Molar Refractivity: 137.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 9.19
ACD/LogD (pH 5.5): 7.32
ACD/BCF (pH 5.5): 215036.36
ACD/KOC (pH 5.5): 228342.77
ACD/LogD (pH 7.4): 7.32
ACD/BCF (pH 7.4): 215037.06
ACD/KOC (pH 7.4): 228343.52
Polar Surface Area: 73 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 378.0±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) =  7.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-014  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  0.000131
       log Kow used: 7.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.706E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.97  (KowWin est)
  Log Kaw used:  -12.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9159
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2280  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0824  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3550
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1382
 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):  5.32E-009 Pa (3.99E-011 mm Hg)
  Log Koa (Koawin est  ): 20.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  564 
       Octanol/air (Koa) model:  1.24E+008 
   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 =  25.3541 E-12 cm3/molecule-sec
      Half-Life =     0.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.062 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    :  2.928E+008
      Log Koc:  8.467 

 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 = 2.645 (BCF = 441.1)
       log Kow used: 7.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.866E+011  hours   (1.194E+010 days)
    Half-Life from Model Lake : 3.127E+012  hours   (1.303E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.000166        10.1         1000       
   Water     0.594           4.32e+003    1000       
   Soil      52.6            8.64e+003    1000       
   Sediment  46.8            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

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