Found 596 results

Search term: MF = 'C_{23}H_{23}N_{5}O_{2}S_{2}'
ChemSpider 2D Image | 3-{[4-(2-Methylphenyl)-5-{[2-oxo-2-(1-pyrrolidinyl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-1,3-benzothiazol-2(3H)-one | C23H23N5O2S2

3-{[4-(2-Methylphenyl)-5-{[2-oxo-2-(1-pyrrolidinyl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-1,3-benzothiazol-2(3H)-one

  • Molecular FormulaC23H23N5O2S2
  • Average mass465.591 Da
  • Monoisotopic mass465.129303 Da
  • ChemSpider ID4467480

More details:

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

2(3H)-Benzothiazolone, 3-[[4-(2-methylphenyl)-5-[[2-oxo-2-(1-pyrrolidinyl)ethyl]thio]-4H-1,2,4-triazol-3-yl]methyl]- [ACD/Index Name]
3-{[4-(2-Methylphenyl)-5-{[2-oxo-2-(1-pyrrolidinyl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-1,3-benzothiazol-2(3H)-on [German] [ACD/IUPAC Name]
3-{[4-(2-Methylphenyl)-5-{[2-oxo-2-(1-pyrrolidinyl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-1,3-benzothiazol-2(3H)-one [ACD/IUPAC Name]
3-{[4-(2-Méthylphényl)-5-{[2-oxo-2-(1-pyrrolidinyl)éthyl]sulfanyl}-4H-1,2,4-triazol-3-yl]méthyl}-1,3-benzothiazol-2(3H)-one [French] [ACD/IUPAC Name]
3-((5-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-4-(o-tolyl)-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
3-[[4-(2-methylphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
3-{[4-(2-methylphenyl)-5-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1,3-benzothiazol-2-one
847402-78-2 [RN]

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

MLS000118621 [DBID]
SMR000095562 [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: 725.9±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.0±3.0 kJ/mol
    Flash Point: 392.8±35.7 °C
    Index of Refraction: 1.740
    Molar Refractivity: 130.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 223.26
    ACD/KOC (pH 5.5): 1670.67
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 223.27
    ACD/KOC (pH 7.4): 1670.69
    Polar Surface Area: 122 Å2
    Polarizability: 51.9±0.5 10-24cm3
    Surface Tension: 62.7±7.0 dyne/cm
    Molar Volume: 324.5±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-016  (Modified Grain method)
    Subcooled liquid VP: 9.28E-013 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):  0.3462
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.716E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -15.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8702
   Biowin2 (Non-Linear Model)     :   0.6626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9945  (months      )
   Biowin4 (Primary Survey Model) :   3.5065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4100
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3284
 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):  1.24E-010 Pa (9.28E-013 mm Hg)
  Log Koa (Koawin est  ): 19.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E+004 
       Octanol/air (Koa) model:  4.32E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2183 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.176E+004
      Log Koc:  4.963 

 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 = 2.487 (BCF = 307.3)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.58E+013  hours   (2.742E+012 days)
    Half-Life from Model Lake : 7.178E+014  hours   (2.991E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.000183        5.94         1000       
   Water     8.31            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.5             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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