ChemSpider 2D Image | 4H-1,2,4-triazole-3-acetamide, 5-[[(3,4-dihydro-4-oxo-2-quinazolinyl)methyl]thio]-4-ethyl-N-(2-methoxyphenyl)- | C22H22N6O3S

4H-1,2,4-triazole-3-acetamide, 5-[[(3,4-dihydro-4-oxo-2-quinazolinyl)methyl]thio]-4-ethyl-N-(2-methoxyphenyl)-

  • Molecular FormulaC22H22N6O3S
  • Average mass450.513 Da
  • Monoisotopic mass450.147400 Da
  • ChemSpider ID2416262

More details:

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

2-(4-Ethyl-5-{[(4-oxo-1,4-dihydro-2-chinazolinyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-N-(2-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Ethyl-5-{[(4-oxo-1,4-dihydro-2-quinazolinyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-N-(2-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-(4-Éthyl-5-{[(4-oxo-1,4-dihydro-2-quinazolinyl)méthyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-N-(2-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole-3-acetamide, 5-[[(1,4-dihydro-4-oxo-2-quinazolinyl)methyl]thio]-4-ethyl-N-(2-methoxyphenyl)- [ACD/Index Name]
4H-1,2,4-triazole-3-acetamide, 5-[[(3,4-dihydro-4-oxo-2-quinazolinyl)methyl]thio]-4-ethyl-N-(2-methoxyphenyl)-
2-(4-ethyl-5-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-N-(2-methoxyphenyl)acetamide
2-(4-ethyl-5-{[(4-oxo-3H-quinazolin-2-yl)methyl]sulfanyl}-1,2,4-triazol-3-yl)-N-(2-methoxyphenyl)acetamide
2-[4-Ethyl-5-(4-oxo-3,4-dihydro-quinazolin-2-ylmethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-N-(2-methoxy-phenyl)-acetamide
2-[4-ethyl-5-[(4-oxo-1H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
878422-92-5 [RN]

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

BAS 13397015 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.697
    Molar Refractivity: 123.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.61
    ACD/KOC (pH 5.5): 519.04
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.62
    ACD/KOC (pH 7.4): 519.15
    Polar Surface Area: 136 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 57.4±7.0 dyne/cm
    Molar Volume: 320.5±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  767.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  337.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-019  (Modified Grain method)
    Subcooled liquid VP: 2.46E-015 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):  8.125
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.027E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -17.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6960
   Biowin2 (Non-Linear Model)     :   0.5550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8815  (months      )
   Biowin4 (Primary Survey Model) :   3.3034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3543
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8240
 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):  3.28E-013 Pa (2.46E-015 mm Hg)
  Log Koa (Koawin est  ): 20.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E+006 
       Octanol/air (Koa) model:  3.72E+007 
   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 =  61.8279 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.076 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    :  3.582E+006
      Log Koc:  6.554 

 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 = 1.338 (BCF = 21.77)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.726E+016  hours   (7.192E+014 days)
    Half-Life from Model Lake : 1.883E+017  hours   (7.845E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.000416        4.15         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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