ChemSpider 2D Image | 7-(4-Benzyl-1-piperidinyl)-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine | C27H30N4O

7-(4-Benzyl-1-piperidinyl)-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC27H30N4O
  • Average mass426.553 Da
  • Monoisotopic mass426.241974 Da
  • ChemSpider ID3394385

More details:

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

7-(4-Benzyl-1-piperidinyl)-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
7-(4-Benzyl-1-piperidinyl)-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-(4-Benzyl-1-pipéridinyl)-3-(2-méthoxyphényl)-2,5-diméthylpyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 3-(2-methoxyphenyl)-2,5-dimethyl-7-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
7-(4-benzylpiperidin-1-yl)-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 129.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1810.54
ACD/KOC (pH 5.5): 6751.17
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2575.27
ACD/KOC (pH 7.4): 9602.75
Polar Surface Area: 43 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 359.2±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) =  7.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-012  (Modified Grain method)
    Subcooled liquid VP: 4.57E-010 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):  0.001133
       log Kow used: 7.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.313E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.34  (KowWin est)
  Log Kaw used:  -11.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7632
   Biowin2 (Non-Linear Model)     :   0.6242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7411  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8207  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2453
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1824
 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):  6.09E-008 Pa (4.57E-010 mm Hg)
  Log Koa (Koawin est  ): 18.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.2 
       Octanol/air (Koa) model:  1.47E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.2622 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 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    :  1.304E+006
      Log Koc:  6.115 

 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 = 4.347 (BCF = 2.225e+004)
       log Kow used: 7.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.353E+010  hours   (5.636E+008 days)
    Half-Life from Model Lake : 1.476E+011  hours   (6.148E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.000247        1.03         1000       
   Water     0.629           4.32e+003    1000       
   Soil      52.3            8.64e+003    1000       
   Sediment  47              3.89e+004    0          
     Persistence Time: 1.45e+004 hr

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