ChemSpider 2D Image | 2-({[5-(4-Chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl}methyl)-5-methyl-1,3,4-oxadiazole | C12H10ClN5OS

2-({[5-(4-Chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl}methyl)-5-methyl-1,3,4-oxadiazole

  • Molecular FormulaC12H10ClN5OS
  • Average mass307.759 Da
  • Monoisotopic mass307.029449 Da
  • ChemSpider ID2415983

More details:

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

1,3,4-Oxadiazole, 2-[[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]thio]methyl]-5-methyl- [ACD/Index Name]
2-({[5-(4-Chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl}methyl)-5-methyl-1,3,4-oxadiazole [ACD/IUPAC Name]
2-({[5-(4-Chlorophényl)-1H-1,2,4-triazol-3-yl]sulfanyl}méthyl)-5-méthyl-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-({[5-(4-Chlorphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl}methyl)-5-methyl-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-({[5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-5-methyl-1,3,4-oxadiazole

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

BAS 13166203 [DBID]
ZINC04512882 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 546.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.5±32.9 °C
Index of Refraction: 1.680
Molar Refractivity: 75.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.07
ACD/KOC (pH 5.5): 505.68
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 37.64
ACD/KOC (pH 7.4): 452.46
Polar Surface Area: 106 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 88.9±5.0 dyne/cm
Molar Volume: 200.7±5.0 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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-010  (Modified Grain method)
    Subcooled liquid VP: 1.84E-008 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):  223.4
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.082E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -11.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4733
   Biowin2 (Non-Linear Model)     :   0.0573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2376  (months      )
   Biowin4 (Primary Survey Model) :   3.1698  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1786
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3270
 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):  2.45E-006 Pa (1.84E-008 mm Hg)
  Log Koa (Koawin est  ): 13.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  4.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5102 E-12 cm3/molecule-sec
      Half-Life =     0.855 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.576E+004
      Log Koc:  4.818 

 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 = 0.828 (BCF = 6.73)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.559E+009  hours   (3.566E+008 days)
    Half-Life from Model Lake : 9.337E+010  hours   (3.891E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       6.08e-005       20.5         1000       
   Water     23.6            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  0.091           1.3e+004     0          
     Persistence Time: 1.88e+003 hr

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