ChemSpider 2D Image | 3-{3-[(2,4-Dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-yl}pyridine | C14H10Cl2N4S

3-{3-[(2,4-Dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-yl}pyridine

  • Molecular FormulaC14H10Cl2N4S
  • Average mass337.227 Da
  • Monoisotopic mass336.000336 Da
  • ChemSpider ID747999

More details:

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

3-{3-[(2,4-Dichlorbenzyl)sulfanyl]-1H-1,2,4-triazol-5-yl}pyridin [German] [ACD/IUPAC Name]
3-{3-[(2,4-Dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-yl}pyridine [ACD/IUPAC Name]
3-{3-[(2,4-Dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-yl}pyridine [French] [ACD/IUPAC Name]
Pyridine, 3-[3-[[(2,4-dichlorophenyl)methyl]thio]-1H-1,2,4-triazol-5-yl]- [ACD/Index Name]
3-[5-(2,4-Dichloro-benzylsulfanyl)-1H-[1,2,4]triazol-3-yl]-pyridine
3-[5-[(2,4-DICHLOROPHENYL)METHYLSULFANYL]-1H-1,2,4-TRIAZOL-3-YL]PYRIDINE

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

BAS 01890363 [DBID]
ZINC00411162 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 564.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.4±32.9 °C
Index of Refraction: 1.706
Molar Refractivity: 85.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 821.83
ACD/KOC (pH 5.5): 4242.09
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 780.15
ACD/KOC (pH 7.4): 4026.97
Polar Surface Area: 80 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 82.3±5.0 dyne/cm
Molar Volume: 220.5±5.0 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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-010  (Modified Grain method)
    Subcooled liquid VP: 2.4E-008 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):  3.112
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.351E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -11.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0676
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8266  (months      )
   Biowin4 (Primary Survey Model) :   3.0118  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3104
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0027
 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):  3.2E-006 Pa (2.4E-008 mm Hg)
  Log Koa (Koawin est  ): 15.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  270 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2035 E-12 cm3/molecule-sec
      Half-Life =     1.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.279E+005
      Log Koc:  5.358 

 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 = 2.344 (BCF = 220.7)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.43E+009  hours   (2.263E+008 days)
    Half-Life from Model Lake : 5.924E+010  hours   (2.468E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       4.92e-005       27.9         1000       
   Water     8.55            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.27            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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