ChemSpider 2D Image | 4-[4-(benzyloxy)phenyl]-3-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-4,5-dihydro-1H-1,2,4-triazol-5-one | C23H18ClN3O3S

4-[4-(benzyloxy)phenyl]-3-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

  • Molecular FormulaC23H18ClN3O3S
  • Average mass451.925 Da
  • Monoisotopic mass451.075745 Da
  • ChemSpider ID2028546

More details:

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

3H-1,2,4-Triazol-3-one, 5-[[2-(4-chlorophenyl)-2-oxoethyl]thio]-2,4-dihydro-4-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
4-[4-(benzyloxy)phenyl]-3-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
4-[4-(Benzyloxy)phenyl]-5-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
4-[4-(Benzyloxy)phényl]-5-{[2-(4-chlorophényl)-2-oxoéthyl]sulfanyl}-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
4-[4-(Benzyloxy)phenyl]-5-{[2-(4-chlorphenyl)-2-oxoethyl]sulfanyl}-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
5PB

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: 1.665
Molar Refractivity: 123.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 117.12
ACD/KOC (pH 5.5): 439.94
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 26.43
ACD/KOC (pH 7.4): 99.29
Polar Surface Area: 96 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 333.6±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-015  (Modified Grain method)
    Subcooled liquid VP: 1.76E-012 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):  0.1716
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.346E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -15.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6168
   Biowin2 (Non-Linear Model)     :   0.1383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9353  (months      )
   Biowin4 (Primary Survey Model) :   3.0902  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2127
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7838
 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):  2.35E-010 Pa (1.76E-012 mm Hg)
  Log Koa (Koawin est  ): 19.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+004 
       Octanol/air (Koa) model:  1.3E+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 =  31.2059 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.113 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    :  8.643E+004
      Log Koc:  4.937 

 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 = 2.000 (BCF = 100.1)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.764E+013  hours   (2.819E+012 days)
    Half-Life from Model Lake : 7.379E+014  hours   (3.075E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       8.45e-005       8.23         1000       
   Water     7.44            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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