ChemSpider 2D Image | 4-(4-Benzyl-1-piperidinyl)-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine | C24H27N5

4-(4-Benzyl-1-piperidinyl)-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC24H27N5
  • Average mass385.505 Da
  • Monoisotopic mass385.226654 Da
  • ChemSpider ID1446260

More details:

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

4-(4-Benzyl-1-piperidinyl)-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
4-(4-Benzyl-1-piperidinyl)-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
4-(4-Benzyl-1-pipéridinyl)-2,8,10-triméthylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine, 2,8,10-trimethyl-4-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
4-(4-benzylpiperidin-1-yl)-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine
4-(4-benzylpiperidin-1-yl)-2,8,10-trimethylpyrido[2,3]pyrazolo[2,4-a]pyrimidine
6-(4-benzylpiperidin-1-yl)-4,11,13-trimethyl-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
8-(4-Benzyl-piperidin-1-yl)-2,4,6-trimethyl-1,5,8a,9-tetraaza-fluorene
896850-12-7 [RN]

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

ZINC02236937 [DBID]

    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: 1.680
    Molar Refractivity: 116.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3284.99
    ACD/KOC (pH 5.5): 11359.64
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3374.58
    ACD/KOC (pH 7.4): 11669.46
    Polar Surface Area: 46 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 309.3±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-011  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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):  0.001512
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.347E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -12.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7055
   Biowin2 (Non-Linear Model)     :   0.3587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8150  (months      )
   Biowin4 (Primary Survey Model) :   2.7343  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3020
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3663
 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):  4.56E-007 Pa (3.42E-009 mm Hg)
  Log Koa (Koawin est  ): 19.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58 
       Octanol/air (Koa) model:  3.34E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.2061 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.547E+005
      Log Koc:  5.932 

 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 = 4.066 (BCF = 1.164e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.135E+011  hours   (1.723E+010 days)
    Half-Life from Model Lake : 4.511E+012  hours   (1.88E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       2.71e-006       1.1          1000       
   Water     2               1.44e+003    1000       
   Soil      47.7            2.88e+003    1000       
   Sediment  50.3            1.3e+004     0          
     Persistence Time: 5.51e+003 hr

    Click to predict properties on the Chemicalize site


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