ChemSpider 2D Image | 4-[4-(3-Chlorophenyl)-1-piperazinyl]-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine | C22H23ClN6

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

  • Molecular FormulaC22H23ClN6
  • Average mass406.911 Da
  • Monoisotopic mass406.167267 Da
  • ChemSpider ID580244

More details:

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

4-[4-(3-Chlorophenyl)-1-piperazinyl]-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
4-[4-(3-Chlorophényl)-1-pipérazinyl]-2,8,10-triméthylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
4-[4-(3-Chlorphenyl)-1-piperazinyl]-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
Pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine, 4-[4-(3-chlorophenyl)-1-piperazinyl]-2,8,10-trimethyl- [ACD/Index Name]
4-(4-(3-chlorophenyl)piperazin-1-yl)-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine
4-[4-(3-chlorophenyl)piperazin-1-yl]-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine
4-[4-(3-chlorophenyl)piperazin-1-yl]-2,8,10-trimethylpyrido[2,3]pyrazolo[2,4-a]pyrimidine
6-[4-(3-chlorophenyl)piperazin-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-(3-Chloro-phenyl)-piperazin-1-yl]-2,4,6-trimethyl-1,5,8a,9-tetraaza-fluorene
899411-75-7 [RN]

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

MLS000083953 [DBID]
SMR000048240 [DBID]
ZINC02328592 [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: 1.711
    Molar Refractivity: 116.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1950.88
    ACD/KOC (pH 5.5): 7801.05
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2023.85
    ACD/KOC (pH 7.4): 8092.83
    Polar Surface Area: 50 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 297.2±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-012  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  0.01018
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.702E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -15.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1249
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3592  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3137  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4093
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8838
 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):  2.19E-007 Pa (1.64E-009 mm Hg)
  Log Koa (Koawin est  ): 20.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.7 
       Octanol/air (Koa) model:  5.43E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.2397 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.242 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.226E+004
      Log Koc:  4.859 

 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 = 3.200 (BCF = 1584)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   9.3E+013  hours   (3.875E+012 days)
    Half-Life from Model Lake : 1.015E+015  hours   (4.227E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       1.52e-008       0.741        1000       
   Water     2.8             4.32e+003    1000       
   Soil      81.7            8.64e+003    1000       
   Sediment  15.5            3.89e+004    0          
     Persistence Time: 9.63e+003 hr

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