ChemSpider 2D Image | 3-(4-chlorobenzyl)-1,2,4-triazol-5-thiol | C9H8ClN3S

3-(4-chlorobenzyl)-1,2,4-triazol-5-thiol

  • Molecular FormulaC9H8ClN3S
  • Average mass225.698 Da
  • Monoisotopic mass225.012741 Da
  • ChemSpider ID1267090

More details:

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

3-(4-chlorobenzyl)-1,2,4-triazol-5-thiol
3H-1,2,4-Triazole-3-thione, 5-[(4-chlorophenyl)methyl]-1,2-dihydro- [ACD/Index Name]
5-(4-Chlorbenzyl)-1,2-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-(4-Chlorobenzyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-(4-Chlorobenzyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-(4-Chloro-benzyl)-4H-[1,2,4]triazole-3-thiol
198695-55-5 [RN]
5-(4-Chlorobenzyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
5-[(4-chlorophenyl)methyl]-4H-1,2,4-triazole-3-thiol
MFCD03986057 [MDL number]

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

AIDS150293 [DBID]
AIDS-150293 [DBID]
NCI60_031353 [DBID]
NSC686976 [DBID]
ZINC01650733 [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: 330.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 153.6±28.4 °C
Index of Refraction: 1.716
Molar Refractivity: 60.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.23
ACD/KOC (pH 5.5): 160.79
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.14
ACD/KOC (pH 7.4): 194.20
Polar Surface Area: 69 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 152.6±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-009  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  30.97
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.388E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -5.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5123
   Biowin2 (Non-Linear Model)     :   0.1632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4190  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3489
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0697
 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):  2.21E-005 Pa (1.66E-007 mm Hg)
  Log Koa (Koawin est  ): 9.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  0.00083 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.0623 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.8199 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.873 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  958
      Log Koc:  2.981 

 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 = 2.019 (BCF = 104.4)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.59E+004  hours   (1496 days)
    Half-Life from Model Lake : 3.918E+005  hours   (1.632E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.0743          1.99         1000       
   Water     17.1            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  1.33            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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