ChemSpider 2D Image | 5-(2-Chlorophenyl)-4-methyl-2-(1-pyrrolidinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C14H17ClN4S

5-(2-Chlorophenyl)-4-methyl-2-(1-pyrrolidinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC14H17ClN4S
  • Average mass308.830 Da
  • Monoisotopic mass308.086243 Da
  • ChemSpider ID744192

More details:

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

[1,2,4]Triazole-3-thione, 5-(2-chlorophenyl)-4-methyl-2-(pyrrolidin-1-yl)methyl-2,4-dihydro-
3H-1,2,4-Triazole-3-thione, 5-(2-chlorophenyl)-2,4-dihydro-4-methyl-2-(1-pyrrolidinylmethyl)- [ACD/Index Name]
5-(2-Chlorophenyl)-4-methyl-2-(1-pyrrolidinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-(2-Chlorophényl)-4-méthyl-2-(1-pyrrolidinylméthyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-(2-Chlorphenyl)-4-methyl-2-(1-pyrrolidinylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
3-(2-chlorophenyl)-4-methyl-1-(pyrrolidinylmethyl)-1,2,4-triazoline-5-thione
3-(2-chlorophenyl)-4-methyl-1-[(pyrrolidin-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione
5-(2-chlorophenyl)-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
5-(2-chlorophenyl)-4-methyl-2-(pyrrolidin-1-ylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
696630-35-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3607/0152869 [DBID]
AP-970/42155965 [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: 395.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.8±30.7 °C
Index of Refraction: 1.684
Molar Refractivity: 86.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.21
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 9.79
ACD/KOC (pH 7.4): 138.66
Polar Surface Area: 54 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 226.7±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  1.153
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.229E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -6.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4230
   Biowin2 (Non-Linear Model)     :   0.0510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0011  (months      )
   Biowin4 (Primary Survey Model) :   3.1543  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0029
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1243
 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):  8.04E-005 Pa (6.03E-007 mm Hg)
  Log Koa (Koawin est  ): 11.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  0.0254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.574 
       Mackay model           :  0.749 
       Octanol/air (Koa) model:  0.67 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.1762 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.662 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8259
      Log Koc:  3.917 

 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 = 2.885 (BCF = 766.5)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.527E+004  hours   (3970 days)
    Half-Life from Model Lake : 1.039E+006  hours   (4.331E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.0219          1.11         1000       
   Water     10.3            1.44e+003    1000       
   Soil      74.9            2.88e+003    1000       
   Sediment  14.7            1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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