ChemSpider 2D Image | 2-(4-Allyl-5-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-N-(2-fluorophenyl)acetamide | C24H24FN5O2S

2-(4-Allyl-5-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-N-(2-fluorophenyl)acetamide

  • Molecular FormulaC24H24FN5O2S
  • Average mass465.543 Da
  • Monoisotopic mass465.163483 Da
  • ChemSpider ID4995922

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

2-(4-Allyl-5-{[2-(3,4-dihydro-2(1H)-isochinolinyl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-N-(2-fluorphenyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Allyl-5-{[2-(3,4-dihydro-2(1H)-isoquinoléinyl)-2-oxoéthyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-N-(2-fluorophényl)acétamide [French] [ACD/IUPAC Name]
2-(4-Allyl-5-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-N-(2-fluorophenyl)acetamide [ACD/IUPAC Name]
2-(4-Allyl-5-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-N-(2-fluorophenyl)acetamide
4H-1,2,4-Triazole-3-acetamide, 5-[[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]thio]-N-(2-fluorophenyl)-4-(2-propen-1-yl)- [ACD/Index Name]
2-(5-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)-N-(2-fluorophenyl)acetamide
2-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
2-[5-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
2-{4-Allyl-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethylsulfanyl]-4H-[1,2,4]triazol-3-yl}-N-(2-fluoro-phenyl)-acetamide
879031-14-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13393144 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.657
    Molar Refractivity: 129.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 218.05
    ACD/KOC (pH 5.5): 1642.66
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 218.06
    ACD/KOC (pH 7.4): 1642.68
    Polar Surface Area: 105 Å2
    Polarizability: 51.2±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 351.3±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-015  (Modified Grain method)
    Subcooled liquid VP: 2.01E-012 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):  2.949
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.193E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -15.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2456
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5053  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3664
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6026
 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):  2.68E-010 Pa (2.01E-012 mm Hg)
  Log Koa (Koawin est  ): 18.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+004 
       Octanol/air (Koa) model:  1.1E+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 =  68.2806 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.880 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  3.217E+006
      Log Koc:  6.507 

 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 = 1.649 (BCF = 44.55)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.057E+014  hours   (8.573E+012 days)
    Half-Life from Model Lake : 2.244E+015  hours   (9.352E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       1.16e-005       3.23         1000       
   Water     6.54            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  0.209           3.89e+004    0          
     Persistence Time: 6.63e+003 hr

    Click to predict properties on the Chemicalize site


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