Found 36 results

Search term: MF = 'C_{23}H_{23}N_{3}S_{2}'
ChemSpider 2D Image | 3-{[4-(2-Methyl-2-propanyl)benzyl]sulfanyl}-4-phenyl-5-(2-thienyl)-4H-1,2,4-triazole | C23H23N3S2

3-{[4-(2-Methyl-2-propanyl)benzyl]sulfanyl}-4-phenyl-5-(2-thienyl)-4H-1,2,4-triazole

  • Molecular FormulaC23H23N3S2
  • Average mass405.579 Da
  • Monoisotopic mass405.133331 Da
  • ChemSpider ID2552786

More details:

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

3-{[4-(2-Methyl-2-propanyl)benzyl]sulfanyl}-4-phenyl-5-(2-thienyl)-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-{[4-(2-Methyl-2-propanyl)benzyl]sulfanyl}-4-phenyl-5-(2-thienyl)-4H-1,2,4-triazole [ACD/IUPAC Name]
3-{[4-(2-Méthyl-2-propanyl)benzyl]sulfanyl}-4-phényl-5-(2-thiényl)-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 3-[[[4-(1,1-dimethylethyl)phenyl]methyl]thio]-4-phenyl-5-(2-thienyl)- [ACD/Index Name]

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

ZINC05994744 [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: 583.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 306.9±30.7 °C
Index of Refraction: 1.649
Molar Refractivity: 124.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.12
ACD/LogD (pH 5.5): 6.83
ACD/BCF (pH 5.5): 92049.55
ACD/KOC (pH 5.5): 124401.13
ACD/LogD (pH 7.4): 6.83
ACD/BCF (pH 7.4): 92050.97
ACD/KOC (pH 7.4): 124403.04
Polar Surface Area: 84 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 340.6±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) =  7.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.56E-012  (Modified Grain method)
    Subcooled liquid VP: 1.73E-009 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):  0.001506
       log Kow used: 7.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.388E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.35  (KowWin est)
  Log Kaw used:  -10.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4986
   Biowin2 (Non-Linear Model)     :   0.0645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1128  (months      )
   Biowin4 (Primary Survey Model) :   3.1140  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3827
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6712
 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):  2.31E-007 Pa (1.73E-009 mm Hg)
  Log Koa (Koawin est  ): 17.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13 
       Octanol/air (Koa) model:  9.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6428 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.497E+007
      Log Koc:  7.813 

 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 = 4.336 (BCF = 2.166e+004)
       log Kow used: 7.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.362E+008  hours   (3.484E+007 days)
    Half-Life from Model Lake : 9.123E+009  hours   (3.801E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.00236         7.63         1000       
   Water     1.22            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 6.12e+003 hr

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