Found 1652 results

Search term: MF = 'C_{11}H_{12}ClN_{3}OS'
ChemSpider 2D Image | 5-(4-chlorophenyl)-4-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol | C11H12ClN3OS

5-(4-chlorophenyl)-4-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC11H12ClN3OS
  • Average mass269.750 Da
  • Monoisotopic mass269.038971 Da
  • ChemSpider ID1639761

More details:

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

26438-54-0 [RN]
3H-1,2,4-Triazole-3-thione, 5-(4-chlorophenyl)-2,4-dihydro-4-(2-methoxyethyl)- [ACD/Index Name]
4H-1,2,4-triazole-3-thiol, 5-(4-chlorophenyl)-4-(2-methoxyethyl)-
5-(4-Chlorophenyl)-4-(2-methoxyethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-(4-Chlorophényl)-4-(2-méthoxyéthyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-(4-Chloro-phenyl)-4-(2-methoxy-ethyl)-4H-[1,2,4]triazole-3-thiol
5-(4-chlorophenyl)-4-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol
5-(4-Chlorphenyl)-4-(2-methoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
MFCD03966921 [MDL number]

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

BAS 08311744 [DBID]
ZINC02840499 [DBID]
ZINC03276944 [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: 350.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 166.0±30.7 °C
Index of Refraction: 1.646
Molar Refractivity: 71.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.46
ACD/KOC (pH 5.5): 235.17
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 10.23
ACD/KOC (pH 7.4): 166.35
Polar Surface Area: 69 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 196.5±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-009  (Modified Grain method)
    Subcooled liquid VP: 4.27E-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):  41.8
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.708E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -7.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2995
   Biowin2 (Non-Linear Model)     :   0.0272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3336  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1760
   Biowin6 (MITI Non-Linear Model):   0.0341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8006
 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):  5.69E-005 Pa (4.27E-007 mm Hg)
  Log Koa (Koawin est  ): 10.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0527 
       Octanol/air (Koa) model:  0.0117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.656 
       Mackay model           :  0.808 
       Octanol/air (Koa) model:  0.485 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.8846 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.732 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.5
      Log Koc:  2.381 

 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 = 1.682 (BCF = 48.1)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+006  hours   (6.37E+004 days)
    Half-Life from Model Lake : 1.668E+007  hours   (6.949E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.0137          1.52         1000       
   Water     13.8            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.386           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

Click to predict properties on the Chemicalize site


Advertisement