Found 1160 results

Search term: MF = 'C_{22}H_{19}ClN_{4}O_{2}S'
ChemSpider 2D Image | 2-{[5-(5-Chloro-1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydro-2(1H)-isoquinolinyl)ethanone | C22H19ClN4O2S

2-{[5-(5-Chloro-1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydro-2(1H)-isoquinolinyl)ethanone

  • Molecular FormulaC22H19ClN4O2S
  • Average mass438.930 Da
  • Monoisotopic mass438.091736 Da
  • ChemSpider ID12941794

More details:

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

2-{[5-(5-Chlor-1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydro-2(1H)-isochinolinyl)ethanon [German] [ACD/IUPAC Name]
2-{[5-(5-Chloro-1-benzofuran-2-yl)-4-méthyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydro-2(1H)-isoquinoléinyl)éthanone [French] [ACD/IUPAC Name]
2-{[5-(5-Chloro-1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydro-2(1H)-isoquinolinyl)ethanone [ACD/IUPAC Name]
Ethanone, 2-[[5-(5-chloro-2-benzofuranyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio]-1-(3,4-dihydro-2(1H)-isoquinolinyl)- [ACD/Index Name]
2-({[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-1,2,3,4-tetrahydroisoquinoline
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
2-{[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
2-{[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
2-{[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroisoquinolin-2(1H)-yl)ethanone
892701-36-9 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 685.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.5±3.0 kJ/mol
    Flash Point: 368.3±34.3 °C
    Index of Refraction: 1.724
    Molar Refractivity: 119.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1570.25
    ACD/KOC (pH 5.5): 6749.47
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1570.29
    ACD/KOC (pH 7.4): 6749.63
    Polar Surface Area: 89 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 58.2±7.0 dyne/cm
    Molar Volume: 301.7±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-013  (Modified Grain method)
    Subcooled liquid VP: 5.86E-011 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):  0.167
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.291E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -14.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6210
   Biowin2 (Non-Linear Model)     :   0.1223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8935  (months      )
   Biowin4 (Primary Survey Model) :   3.1860  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4370
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2002
 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):  7.81E-009 Pa (5.86E-011 mm Hg)
  Log Koa (Koawin est  ): 18.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  384 
       Octanol/air (Koa) model:  2.04E+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 =  55.1232 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.328 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    :  2.072E+007
      Log Koc:  7.316 

 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 = 2.925 (BCF = 840.8)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.123E+012  hours   (3.385E+011 days)
    Half-Life from Model Lake : 8.862E+013  hours   (3.692E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       1.74e-005       4.66         1000       
   Water     7.14            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  11.4            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

    Click to predict properties on the Chemicalize site


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