ChemSpider 2D Image | N-(2-Chloro-4-fluorophenyl)-2-{[4-(3,4-dimethoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C24H20ClFN4O3S

N-(2-Chloro-4-fluorophenyl)-2-{[4-(3,4-dimethoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

  • Molecular FormulaC24H20ClFN4O3S
  • Average mass498.957 Da
  • Monoisotopic mass498.092865 Da
  • ChemSpider ID11002563

More details:

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

Acetamide, N-(2-chloro-4-fluorophenyl)-2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(2-Chlor-4-fluorphenyl)-2-{[4-(3,4-dimethoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(2-Chloro-4-fluorophenyl)-2-{[4-(3,4-dimethoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(2-Chloro-4-fluorophényl)-2-{[4-(3,4-diméthoxyphényl)-5-phényl-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]

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: 1.642
Molar Refractivity: 131.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2071.38
ACD/KOC (pH 5.5): 8229.51
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2070.69
ACD/KOC (pH 7.4): 8226.75
Polar Surface Area: 104 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 364.6±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-016  (Modified Grain method)
    Subcooled liquid VP: 6.59E-013 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):  0.2281
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.836E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -18.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1197
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3345  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0910
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7427
 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):  8.79E-011 Pa (6.59E-013 mm Hg)
  Log Koa (Koawin est  ): 22.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E+004 
       Octanol/air (Koa) model:  2.4E+010 
   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 =  44.1488 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.907 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    :  3.307E+006
      Log Koc:  6.519 

 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 = 2.459 (BCF = 287.6)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.152E+017  hours   (1.73E+016 days)
    Half-Life from Model Lake : 4.529E+018  hours   (1.887E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       1.56e-008       5.82         1000       
   Water     3.95            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.21            3.89e+004    0          
     Persistence Time: 8.2e+003 hr

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