ChemSpider 2D Image | N-[(4-Allyl-5-{[2-(3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide | C25H27N5O2S

N-[(4-Allyl-5-{[2-(3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide

  • Molecular FormulaC25H27N5O2S
  • Average mass461.579 Da
  • Monoisotopic mass461.188538 Da
  • ChemSpider ID4995592

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

Benzamide, N-[[5-[[2-(3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]thio]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]methyl]-3-methyl- [ACD/Index Name]
N-[(4-Allyl-5-{[2-(3,4-dihydro-1(2H)-chinolinyl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamid [German] [ACD/IUPAC Name]
N-[(4-Allyl-5-{[2-(3,4-dihydro-1(2H)-quinoléinyl)-2-oxoéthyl]sulfanyl}-4H-1,2,4-triazol-3-yl)méthyl]-3-méthylbenzamide [French] [ACD/IUPAC Name]
N-[(4-Allyl-5-{[2-(3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide [ACD/IUPAC Name]
N-[(4-Allyl-5-{[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
3-methyl-N-[(5-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]benzamide
879016-55-4 [RN]
N-[(5-{[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
N-{[5-{[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13380001 [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: 133.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 366.98
    ACD/KOC (pH 5.5): 2384.31
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 367.01
    ACD/KOC (pH 7.4): 2384.51
    Polar Surface Area: 105 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 363.6±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-016  (Modified Grain method)
    Subcooled liquid VP: 8.41E-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):  0.2896
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.806E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -14.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0574
   Biowin2 (Non-Linear Model)     :   0.9522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9210  (months      )
   Biowin4 (Primary Survey Model) :   3.4556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2552
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9726
 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):  1.12E-010 Pa (8.41E-013 mm Hg)
  Log Koa (Koawin est  ): 18.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+004 
       Octanol/air (Koa) model:  6.21E+005 
   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 =  66.8415 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.920 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    :  1.342E+006
      Log Koc:  6.128 

 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 = 2.580 (BCF = 380.4)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.147E+012  hours   (2.978E+011 days)
    Half-Life from Model Lake : 7.797E+013  hours   (3.249E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.0018          3.29         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.62            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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