Found 167 results

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

3-(2-Chlorophenyl)-4-methyl-5-{[(2E)-3-phenyl-2-propen-1-yl]sulfanyl}-4H-1,2,4-triazole

  • Molecular FormulaC18H16ClN3S
  • Average mass341.858 Da
  • Monoisotopic mass341.075348 Da
  • ChemSpider ID1658567

  • Double-bond stereo - Double-bond stereo

More details:

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

3-(2-Chlorophenyl)-4-methyl-5-{[(2E)-3-phenyl-2-propen-1-yl]sulfanyl}-4H-1,2,4-triazole [ACD/IUPAC Name]
3-(2-Chlorophényl)-4-méthyl-5-{[(2E)-3-phényl-2-propén-1-yl]sulfanyl}-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
3-(2-Chlorphenyl)-4-methyl-5-{[(2E)-3-phenyl-2-propen-1-yl]sulfanyl}-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 3-(2-chlorophenyl)-4-methyl-5-[[(2E)-3-phenyl-2-propen-1-yl]thio]- [ACD/Index Name]
3-(2-chlorophenyl)-4-methyl-5-[(3-phenyl-2-propen-1-yl)thio]-4H-1,2,4-triazole

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

ZINC02865522 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 540.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.5±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: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2143.69
ACD/KOC (pH 5.5): 8434.10
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2143.74
ACD/KOC (pH 7.4): 8434.32
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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-009  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  0.07552
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13829 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.161E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -6.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.696
      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)    :  -0.1626
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4075
 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):  1.81E-005 Pa (1.36E-007 mm Hg)
  Log Koa (Koawin est  ): 12.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  1.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.857 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.7434 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  74.3434 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.923 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.726 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.049E+006
      Log Koc:  6.607 

 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 = 3.775 (BCF = 5955)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.404E+005  hours   (1.418E+004 days)
    Half-Life from Model Lake : 3.714E+006  hours   (1.547E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0291          1.97         1000       
   Water     4.75            900          1000       
   Soil      42.7            1.8e+003     1000       
   Sediment  52.5            8.1e+003     0          
     Persistence Time: 2.44e+003 hr

Click to predict properties on the Chemicalize site


Advertisement