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Search term: MF = 'C_{13}H_{13}Cl_{2}N_{3}O_{2}S'
ChemSpider 2D Image | Methyl {[5-(2,4-dichlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetate | C13H13Cl2N3O2S

Methyl {[5-(2,4-dichlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

  • Molecular FormulaC13H13Cl2N3O2S
  • Average mass346.232 Da
  • Monoisotopic mass345.010559 Da
  • ChemSpider ID819631

More details:

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

{[5-(2,4-Dichlorophényl)-4-éthyl-4H-1,2,4-triazol-3-yl]sulfanyl}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-(2,4-dichlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio]-, methyl ester [ACD/Index Name]
Methyl {[5-(2,4-dichlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetate [ACD/IUPAC Name]
Methyl-{[5-(2,4-dichlorphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetat [German] [ACD/IUPAC Name]
[5-(2,4-Dichloro-phenyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid methyl ester
663207-07-6 [RN]
AC1LJ0WS
AGN-PC-0JYCJ7
AKOS002344746
MCULE-4811417643
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00538921 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 497.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.7±31.5 °C
    Index of Refraction: 1.638
    Molar Refractivity: 86.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 674.59
    ACD/KOC (pH 5.5): 3686.64
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 674.60
    ACD/KOC (pH 7.4): 3686.65
    Polar Surface Area: 82 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 49.5±7.0 dyne/cm
    Molar Volume: 240.3±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-008  (Modified Grain method)
    Subcooled liquid VP: 8.15E-007 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):  2.443
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.226E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -8.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3921
   Biowin2 (Non-Linear Model)     :   0.1348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1611  (months      )
   Biowin4 (Primary Survey Model) :   3.2465  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1625
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1901
 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):  0.000109 Pa (8.15E-007 mm Hg)
  Log Koa (Koawin est  ): 12.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  0.484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.499 
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3666 E-12 cm3/molecule-sec
      Half-Life =     2.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.594 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.621E+004
      Log Koc:  4.665 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.774  days   
  Kb Half-Life at pH 7:      47.740  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.390 (BCF = 245.3)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.578E+006  hours   (3.574E+005 days)
    Half-Life from Model Lake : 9.358E+007  hours   (3.899E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.00139         58.8         1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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