ChemSpider 2D Image | N-[5-(4-Chlorophenyl)-7-(4-methoxyphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide | C20H18ClN5O2

N-[5-(4-Chlorophenyl)-7-(4-methoxyphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide

  • Molecular FormulaC20H18ClN5O2
  • Average mass395.842 Da
  • Monoisotopic mass395.114899 Da
  • ChemSpider ID4535413

More details:

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

Acetamide, N-[5-(4-chlorophenyl)-1,7-dihydro-7-(4-methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]- [ACD/Index Name]
acetamide, N-[5-(4-chlorophenyl)-3,7-dihydro-7-(4-methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-
N-[5-(4-Chlorophenyl)-7-(4-methoxyphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide [ACD/IUPAC Name]
N-[5-(4-Chlorophényl)-7-(4-méthoxyphényl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acétamide [French] [ACD/IUPAC Name]
N-[5-(4-Chlorphenyl)-7-(4-methoxyphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamid [German] [ACD/IUPAC Name]
836646-94-7 [RN]
cid_5389425
N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide

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

MLS000081094 [DBID]
SMR000042570 [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: 1.687
    Molar Refractivity: 107.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 72.84
    ACD/KOC (pH 5.5): 743.80
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 74.73
    ACD/KOC (pH 7.4): 763.13
    Polar Surface Area: 78 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 53.0±7.0 dyne/cm
    Molar Volume: 281.3±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-015  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  23.19
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  500.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.388E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -18.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7187
   Biowin2 (Non-Linear Model)     :   0.5773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0055  (months      )
   Biowin4 (Primary Survey Model) :   3.3938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4475
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9191
 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):  4.09E-010 Pa (3.07E-012 mm Hg)
  Log Koa (Koawin est  ): 20.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E+003 
       Octanol/air (Koa) model:  1.83E+008 
   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 = 166.7805 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.770 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  7.345E+005
      Log Koc:  5.866 

 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 = 1.235 (BCF = 17.19)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.099E+017  hours   (4.579E+015 days)
    Half-Life from Model Lake : 1.199E+018  hours   (4.995E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       3.61e-008       0.873        1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

    Click to predict properties on the Chemicalize site


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