ChemSpider 2D Image | 5-(3-chlorophenyl)-4-(prop-2-en-1-yl)-2H-1,2,4-triazole-3-thione | C11H10ClN3S

5-(3-chlorophenyl)-4-(prop-2-en-1-yl)-2H-1,2,4-triazole-3-thione

  • Molecular FormulaC11H10ClN3S
  • Average mass251.735 Da
  • Monoisotopic mass251.028397 Da
  • ChemSpider ID607862

More details:

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

3-(3-chlorophenyl)-4-(prop-2-en-1-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
3H-1,2,4-Triazole-3-thione, 5-(3-chlorophenyl)-2,4-dihydro-4-(2-propen-1-yl)- [ACD/Index Name]
4-Allyl-5-(3-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Allyl-5-(3-chlorophényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-Allyl-5-(3-chlorphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-(3-chlorophenyl)-4-(prop-2-en-1-yl)-2H-1,2,4-triazole-3-thione
92286-36-7 [RN]
[92286-36-7] [RN]
3-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
3H-1,2,4-triazole-3-thione, 5-(3-chlorophenyl)-2,4-dihydro-4-(2-propenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02255621 [DBID]
A1918/0080604 [DBID]
A3218/0136521 [DBID]
AG-205/12014162 [DBID]
BIM-0038324.P001 [DBID]
CBMicro_038240 [DBID]
MLS000108281 [DBID]
SMR000104242 [DBID]
ZINC00074280 [DBID]
ZINC01440216 [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: 420.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.2±31.5 °C
Index of Refraction: 1.658
Molar Refractivity: 69.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 21.28
ACD/KOC (pH 5.5): 176.14
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.55
Polar Surface Area: 70 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 190.0±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-008  (Modified Grain method)
    Subcooled liquid VP: 8.93E-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):  5.83
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -5.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6554
   Biowin2 (Non-Linear Model)     :   0.5274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1969
   Biowin6 (MITI Non-Linear Model):   0.0440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7104
 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):  0.000119 Pa (8.93E-007 mm Hg)
  Log Koa (Koawin est  ): 9.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  0.00183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.476 
       Mackay model           :  0.668 
       Octanol/air (Koa) model:  0.128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.0081 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.769 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): 0.572 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2396
      Log Koc:  3.379 

 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 = 2.545 (BCF = 350.5)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.75E+004  hours   (729 days)
    Half-Life from Model Lake :  1.91E+005  hours   (7958 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.0536          1.44         1000       
   Water     15.8            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  6.1             8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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