ChemSpider 2D Image | [4-(3-Chlorophenyl)-1-piperazinyl](5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone | C18H19ClN6O

[4-(3-Chlorophenyl)-1-piperazinyl](5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

  • Molecular FormulaC18H19ClN6O
  • Average mass370.836 Da
  • Monoisotopic mass370.130890 Da
  • ChemSpider ID5961302

More details:

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

[4-(3-Chlorophenyl)-1-piperazinyl](5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone [ACD/IUPAC Name]
[4-(3-Chlorophényl)-1-pipérazinyl](5,7-diméthyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)méthanone [French] [ACD/IUPAC Name]
[4-(3-Chlorphenyl)-1-piperazinyl](5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-(3-chlorophenyl)-1-piperazinyl](5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)- [ACD/Index Name]
[4-(3-chlorophenyl)piperazin-1-yl](5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
[4-(3-chlorophenyl)piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
904516-16-1 [RN]

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

ZINC05352444 [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: 1.710
    Molar Refractivity: 101.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.02
    ACD/KOC (pH 5.5): 368.44
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.02
    ACD/KOC (pH 7.4): 368.46
    Polar Surface Area: 67 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 56.4±7.0 dyne/cm
    Molar Volume: 259.6±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-011  (Modified Grain method)
    Subcooled liquid VP: 9.49E-009 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):  20.82
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7392.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.781E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -15.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5028
   Biowin2 (Non-Linear Model)     :   0.0660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7143  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9277  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1402
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9097
 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):  1.27E-006 Pa (9.49E-009 mm Hg)
  Log Koa (Koawin est  ): 18.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37 
       Octanol/air (Koa) model:  7.29E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.1397 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6844
      Log Koc:  3.835 

 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 = 1.416 (BCF = 26.06)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.435E+014  hours   (1.015E+013 days)
    Half-Life from Model Lake : 2.657E+015  hours   (1.107E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       1.53e-009       1.7          1000       
   Water     8.95            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  0.138           3.89e+004    0          
     Persistence Time: 5.66e+003 hr

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