ChemSpider 2D Image | 4H-1,2,4-triazole-3-acetamide, 5-[[(3,4-dihydro-4-oxo-2-quinazolinyl)methyl]thio]-N-(2,4-dimethylphenyl)-4-ethyl- | C23H24N6O2S

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

  • Molecular FormulaC23H24N6O2S
  • Average mass448.541 Da
  • Monoisotopic mass448.168152 Da
  • ChemSpider ID2416263

More details:

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

4H-1,2,4-Triazole-3-acetamide, 5-[[(1,4-dihydro-4-oxo-2-quinazolinyl)methyl]thio]-N-(2,4-dimethylphenyl)-4-ethyl- [ACD/Index Name]
4H-1,2,4-triazole-3-acetamide, 5-[[(3,4-dihydro-4-oxo-2-quinazolinyl)methyl]thio]-N-(2,4-dimethylphenyl)-4-ethyl-
N-(2,4-Dimethylphenyl)-2-(4-ethyl-5-{[(4-oxo-1,4-dihydro-2-chinazolinyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)acetamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-2-(4-ethyl-5-{[(4-oxo-1,4-dihydro-2-quinazolinyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)acetamide [ACD/IUPAC Name]
N-(2,4-Diméthylphényl)-2-(4-éthyl-5-{[(4-oxo-1,4-dihydro-2-quinazolinyl)méthyl]sulfanyl}-4H-1,2,4-triazol-3-yl)acétamide [French] [ACD/IUPAC Name]
N-(2,4-dimethylphenyl)-2-(4-ethyl-5-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)acetamide
N-(2,4-Dimethyl-phenyl)-2-[4-ethyl-5-(4-oxo-3,4-dihydro-quinazolin-2-ylmethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-acetamide

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

BAS 13397269 [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: 1.695
Molar Refractivity: 126.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 160.21
ACD/KOC (pH 5.5): 1317.32
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 160.25
ACD/KOC (pH 7.4): 1317.68
Polar Surface Area: 127 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 329.3±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  767.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  337.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-019  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  1.139
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.700E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -16.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6744
   Biowin2 (Non-Linear Model)     :   0.3005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7942  (months      )
   Biowin4 (Primary Survey Model) :   3.0921  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4694
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5705
 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):  3.37E-013 Pa (2.53E-015 mm Hg)
  Log Koa (Koawin est  ): 19.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E+006 
       Octanol/air (Koa) model:  1.85E+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 =  68.6798 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.869 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    :  1.32E+007
      Log Koc:  7.121 

 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 = 2.118 (BCF = 131.3)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.378E+014  hours   (3.491E+013 days)
    Half-Life from Model Lake :  9.14E+015  hours   (3.808E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.00664         3.74         1000       
   Water     9.27            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.19            1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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