ChemSpider 2D Image | Ethyl 2-({4-(4-chlorophenyl)-5-[(2-pyrimidinylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)butanoate | C19H20ClN5O2S2

Ethyl 2-({4-(4-chlorophenyl)-5-[(2-pyrimidinylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)butanoate

  • Molecular FormulaC19H20ClN5O2S2
  • Average mass449.977 Da
  • Monoisotopic mass449.074707 Da
  • ChemSpider ID4167110

More details:

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

2-({4-(4-Chlorophényl)-5-[(2-pyrimidinylsulfanyl)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)butanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-[[4-(4-chlorophenyl)-5-[(2-pyrimidinylthio)methyl]-4H-1,2,4-triazol-3-yl]thio]-, ethyl ester [ACD/Index Name]
Ethyl 2-({4-(4-chlorophenyl)-5-[(2-pyrimidinylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)butanoate [ACD/IUPAC Name]
Ethyl-2-({4-(4-chlorphenyl)-5-[(2-pyrimidinylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)butanoat [German] [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: 615.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 326.2±34.3 °C
Index of Refraction: 1.671
Molar Refractivity: 120.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1457.42
ACD/KOC (pH 5.5): 6398.69
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1457.42
ACD/KOC (pH 7.4): 6398.72
Polar Surface Area: 133 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 322.8±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-012  (Modified Grain method)
    Subcooled liquid VP: 8.1E-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):  0.203
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.525 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -14.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5251
   Biowin2 (Non-Linear Model)     :   0.2113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1384  (months      )
   Biowin4 (Primary Survey Model) :   3.2622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2258
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3427
 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):  1.08E-007 Pa (8.1E-010 mm Hg)
  Log Koa (Koawin est  ): 19.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.8 
       Octanol/air (Koa) model:  6.15E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6046 E-12 cm3/molecule-sec
      Half-Life =     0.575 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.179E+005
      Log Koc:  5.856 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.786 (BCF = 610.5)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.752E+013  hours   (1.563E+012 days)
    Half-Life from Model Lake : 4.093E+014  hours   (1.706E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       2.56e-007       13.8         1000       
   Water     7.61            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.05            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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