ChemSpider 2D Image | N-{4-[3-Acetyl-1-(4-methylphenyl)-5-(3-methyl-2-thienyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}acetamide | C24H24N4O2S

N-{4-[3-Acetyl-1-(4-methylphenyl)-5-(3-methyl-2-thienyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}acetamide

  • Molecular FormulaC24H24N4O2S
  • Average mass432.538 Da
  • Monoisotopic mass432.161987 Da
  • ChemSpider ID3923966

More details:

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

Acetamide, N-[4-[3-acetyl-1,5-dihydro-1-(4-methylphenyl)-5-(3-methyl-2-thienyl)-4H-1,2,4-triazol-4-yl]phenyl]- [ACD/Index Name]
N-{4-[3-Acetyl-1-(4-methylphenyl)-5-(3-methyl-2-thienyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[3-Acetyl-1-(4-methylphenyl)-5-(3-methyl-2-thienyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[3-Acétyl-1-(4-méthylphényl)-5-(3-méthyl-2-thiényl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]phényl}acétamide [French] [ACD/IUPAC Name]
445413-79-6 [RN]
AC1NH9NM
AGN-PC-05563S
AKOS001479023
AKOS022073173
MCULE-5596296333
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/40903410 [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: 1.659
    Molar Refractivity: 125.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 306.26
    ACD/KOC (pH 5.5): 2094.77
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 306.29
    ACD/KOC (pH 7.4): 2094.97
    Polar Surface Area: 93 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 341.2±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-014  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  0.6943
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.049E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -12.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8679
   Biowin2 (Non-Linear Model)     :   0.5644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0169  (months      )
   Biowin4 (Primary Survey Model) :   3.2698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1741
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9476
 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):  2.45E-009 Pa (1.84E-011 mm Hg)
  Log Koa (Koawin est  ): 16.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+003 
       Octanol/air (Koa) model:  6.12E+003 
   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 = 229.6871 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 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    :  2.036E+005
      Log Koc:  5.309 

 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 = 2.403 (BCF = 252.9)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+011  hours   (4.832E+009 days)
    Half-Life from Model Lake : 1.265E+012  hours   (5.271E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.00387         1.12         1000       
   Water     9.06            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  2.92            1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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