ChemSpider 2D Image | N-(4-Chlorophenyl)-1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-4-piperidinecarboxamide | C26H25Cl2N5O

N-(4-Chlorophenyl)-1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-4-piperidinecarboxamide

  • Molecular FormulaC26H25Cl2N5O
  • Average mass494.416 Da
  • Monoisotopic mass493.143616 Da
  • ChemSpider ID13138503

More details:

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

4-Piperidinecarboxamide, N-(4-chlorophenyl)-1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]- [ACD/Index Name]
N-(4-Chlorophenyl)-1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-4-piperidinecarboxamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-1-[3-(4-chlorophényl)-2,5-diméthylpyrazolo[1,5-a]pyrimidin-7-yl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-1-[3-(4-chlorphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]

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: 136.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2474.27
ACD/KOC (pH 5.5): 8802.24
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3046.20
ACD/KOC (pH 7.4): 10836.86
Polar Surface Area: 63 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 358.0±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-016  (Modified Grain method)
    Subcooled liquid VP: 5.9E-013 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):  0.001747
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.074E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -16.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2616
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2346  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5841  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4564
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6542
 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):  7.87E-011 Pa (5.9E-013 mm Hg)
  Log Koa (Koawin est  ): 23.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E+004 
       Octanol/air (Koa) model:  3.77E+010 
   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 = 237.4164 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 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    :  3.706E+005
      Log Koc:  5.569 

 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 = 4.393 (BCF = 2.471e+004)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.006E+015  hours   (8.358E+013 days)
    Half-Life from Model Lake : 2.188E+016  hours   (9.118E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.79  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       2.06e-006       1.08         1000       
   Water     0.76            4.32e+003    1000       
   Soil      54.9            8.64e+003    1000       
   Sediment  44.3            3.89e+004    0          
     Persistence Time: 1.44e+004 hr

Click to predict properties on the Chemicalize site


Advertisement