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Search term: MF = 'C_{18}H_{16}ClN_{3}S'
ChemSpider 2D Image | 1-Allyl-3-[(4-chlorobenzyl)sulfanyl]-5-phenyl-1H-1,2,4-triazole | C18H16ClN3S

1-Allyl-3-[(4-chlorobenzyl)sulfanyl]-5-phenyl-1H-1,2,4-triazole

  • Molecular FormulaC18H16ClN3S
  • Average mass341.858 Da
  • Monoisotopic mass341.075348 Da
  • ChemSpider ID12216685

More details:

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

1-Allyl-3-[(4-chlorbenzyl)sulfanyl]-5-phenyl-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
1-Allyl-3-[(4-chlorobenzyl)sulfanyl]-5-phenyl-1H-1,2,4-triazole [ACD/IUPAC Name]
1-Allyl-3-[(4-chlorobenzyl)sulfanyl]-5-phényl-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole, 3-[[(4-chlorophenyl)methyl]thio]-5-phenyl-1-(2-propen-1-yl)- [ACD/Index Name]
1-Allyl-3-(4-chloro-benzylsulfanyl)-5-phenyl-1H-[1,2,4]triazole
1-allyl-3-[(4-chlorobenzyl)thio]-5-phenyl-1H-1,2,4-triazole
1H-1,2,4-triazole, 3-[[(4-chlorophenyl)methyl]thio]-5-phenyl-1-(2-propenyl)-
3-[(4-chlorobenzyl)sulfanyl]-5-phenyl-1-(prop-2-en-1-yl)-1H-1,2,4-triazole

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

Density: 1.2±0.1 g/cm3
Boiling Point: 523.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.3±32.9 °C
Index of Refraction: 1.634
Molar Refractivity: 100.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6064.68
ACD/KOC (pH 5.5): 17754.82
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6065.12
ACD/KOC (pH 7.4): 17756.12
Polar Surface Area: 56 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 280.0±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-009  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  0.06471
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.856E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -6.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5305
   Biowin2 (Non-Linear Model)     :   0.1128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1941  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2125
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4088
 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):  2.33E-005 Pa (1.75E-007 mm Hg)
  Log Koa (Koawin est  ): 12.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.813 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.823 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6776 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.235 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): 0.867 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.071E+006
      Log Koc:  6.610 

 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 = 3.835 (BCF = 6845)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.889E+005  hours   (7872 days)
    Half-Life from Model Lake : 2.061E+006  hours   (8.588E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.0545          5.05         1000       
   Water     4.2             900          1000       
   Soil      43.1            1.8e+003     1000       
   Sediment  52.7            8.1e+003     0          
     Persistence Time: 2.66e+003 hr

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