ChemSpider 2D Image | MFCD05154686 | C17H15ClN4S

MFCD05154686

  • Molecular FormulaC17H15ClN4S
  • Average mass342.846 Da
  • Monoisotopic mass342.070587 Da
  • ChemSpider ID1553326

More details:

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

4-{4-(4-Chlorophenyl)-5-[(2-methyl-2-propen-1-yl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyridine [ACD/IUPAC Name]
4-{4-(4-Chlorophényl)-5-[(2-méthyl-2-propén-1-yl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyridine [French] [ACD/IUPAC Name]
4-{4-(4-Chlorophenyl)-5-[(2-methylprop-2-en-1-yl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyridine
4-{4-(4-Chlorphenyl)-5-[(2-methyl-2-propen-1-yl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyridin [German] [ACD/IUPAC Name]
676579-34-3 [RN]
MFCD05154686
Pyridine, 4-[4-(4-chlorophenyl)-5-[(2-methyl-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl]- [ACD/Index Name]
4-(4-(4-CHLOROPHENYL)-5-((2-METHYL-2-PROPENYL)THIO)-4H-1,2,4-TRIAZOL-3-YL)PYRIDINE
4-(4-(4-Chlorophenyl)-5-((2-methylallyl)thio)-4H-1,2,4-triazol-3-yl)pyridine
4-(4-(4-CL-PH)-5-((2-METHYL-2-PROPENYL)THIO)-4H-1,2,4-TRIAZOL-3-YL)PYRIDINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02544559 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 534.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.9±32.9 °C
Index of Refraction: 1.656
Molar Refractivity: 98.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1102.59
ACD/KOC (pH 5.5): 5240.22
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1102.69
ACD/KOC (pH 7.4): 5240.70
Polar Surface Area: 69 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 267.7±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-009  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.5916
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -11.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2473
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0208  (months      )
   Biowin4 (Primary Survey Model) :   3.1690  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2072
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1108
 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):  1.37E-005 Pa (1.03E-007 mm Hg)
  Log Koa (Koawin est  ): 16.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  1.39E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5530 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.120 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.093E+005
      Log Koc:  5.851 

 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 = 2.964 (BCF = 919.4)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.371E+010  hours   (1.821E+009 days)
    Half-Life from Model Lake : 4.769E+011  hours   (1.987E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       1.3e-006        3.58         1000       
   Water     6.99            1.44e+003    1000       
   Soil      80.5            2.88e+003    1000       
   Sediment  12.5            1.3e+004     0          
     Persistence Time: 3.26e+003 hr

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