ChemSpider 2D Image | 2,8,10-Trimethyl-4-[4-(2-pyridinyl)-1-piperazinyl]pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine | C21H23N7

2,8,10-Trimethyl-4-[4-(2-pyridinyl)-1-piperazinyl]pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC21H23N7
  • Average mass373.454 Da
  • Monoisotopic mass373.201508 Da
  • ChemSpider ID580659

More details:

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

2,8,10-Trimethyl-4-[4-(2-pyridinyl)-1-piperazinyl]pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
2,8,10-Trimethyl-4-[4-(2-pyridinyl)-1-piperazinyl]pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
2,8,10-Triméthyl-4-[4-(2-pyridinyl)-1-pipérazinyl]pyrido[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-(2-pyridinyl)-1-piperazinyl]- [ACD/Index Name]
2,4,6-Trimethyl-8-(4-pyridin-2-yl-piperazin-1-yl)-1,5,8a,9-tetraaza-fluorene
2,8,10-trimethyl-4-(4-(pyridin-2-yl)piperazin-1-yl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine
2,8,10-trimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrido[2,3]pyrazolo[2,4-a]pyrimidine
2,8,10-trimethyl-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine
4,11,13-trimethyl-6-[4-(pyridin-2-yl)piperazin-1-yl]-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
900265-47-6 [RN]

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

MLS000083942 [DBID]
SMR000048598 [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: 1.728
    Molar Refractivity: 110.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 0.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.34
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 13.71
    ACD/KOC (pH 7.4): 115.83
    Polar Surface Area: 62 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 276.5±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-011  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  0.1703
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.694E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -18.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1687
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4255  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5086  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3495
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8405
 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):  4.79E-007 Pa (3.59E-009 mm Hg)
  Log Koa (Koawin est  ): 21.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27 
       Octanol/air (Koa) model:  1.99E+009 
   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 = 270.9540 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.422 Min
   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    :  4.462E+004
      Log Koc:  4.650 

 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 = 2.283 (BCF = 191.8)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.051E+016  hours   (2.105E+015 days)
    Half-Life from Model Lake :  5.51E+017  hours   (2.296E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       1.43e-011       0.948        1000       
   Water     4.19            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.27            3.89e+004    0          
     Persistence Time: 8e+003 hr

    Click to predict properties on the Chemicalize site


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