Found 156 results

Search term: MF = 'C_{29}H_{33}N_{5}'
ChemSpider 2D Image | 8-[4-(2,4-Dimethylbenzyl)-1-piperazinyl]-2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine | C29H33N5

8-[4-(2,4-Dimethylbenzyl)-1-piperazinyl]-2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC29H33N5
  • Average mass451.606 Da
  • Monoisotopic mass451.273590 Da
  • ChemSpider ID1487779

More details:

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

5H-Cyclopenta[d]pyrazolo[1,5-a]pyrimidine, 8-[4-[(2,4-dimethylphenyl)methyl]-1-piperazinyl]-6,7-dihydro-2-methyl-3-phenyl- [ACD/Index Name]
8-[4-(2,4-Dimethylbenzyl)-1-piperazinyl]-2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
8-[4-(2,4-Dimethylbenzyl)-1-piperazinyl]-2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
8-[4-(2,4-Diméthylbenzyl)-1-pipérazinyl]-2-méthyl-3-phényl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
8-(4-(2,4-dimethylbenzyl)piperazin-1-yl)-2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine
8-[4-(2,4-Dimethyl-benzyl)-piperazin-1-yl]-2-methyl-3-phenyl-6,7-dihydro-5H-1,4,8a-triaza-s-indacene
8-[4-(2,4-dimethylbenzyl)piperazin-1-yl]-2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine
8-{4-[(2,4-dimethylphenyl)methyl]piperazinyl}-2-methyl-3-phenyl-5,6,7,9-tetrah ydrocyclopenta[1,2-d]pyrazolo[1,5-a]pyrimidine
899412-44-3 [RN]
AC1LZ7AD
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    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: 1.678
    Molar Refractivity: 138.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.46
    ACD/BCF (pH 5.5): 1109.04
    ACD/KOC (pH 5.5): 3884.82
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3169.28
    ACD/KOC (pH 7.4): 11101.55
    Polar Surface Area: 37 Å2
    Polarizability: 54.8±0.5 10-24cm3
    Surface Tension: 47.7±7.0 dyne/cm
    Molar Volume: 367.1±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) =  7.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-013  (Modified Grain method)
    Subcooled liquid VP: 6.19E-011 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):  0.01323
       log Kow used: 7.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49216 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.366E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.08  (KowWin est)
  Log Kaw used:  -13.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5235
   Biowin2 (Non-Linear Model)     :   0.0405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3393  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2824  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6794
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8252
 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):  8.25E-009 Pa (6.19E-011 mm Hg)
  Log Koa (Koawin est  ): 21.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  363 
       Octanol/air (Koa) model:  2.86E+008 
   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 = 339.7823 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.665 Min
   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    :  7.735E+006
      Log Koc:  6.888 

 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 = 4.695 (BCF = 4.958e+004)
       log Kow used: 7.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.937E+012  hours   (2.057E+011 days)
    Half-Life from Model Lake : 5.386E+013  hours   (2.244E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       5.95e-006       0.756        1000       
   Water     0.647           4.32e+003    1000       
   Soil      53.4            8.64e+003    1000       
   Sediment  46              3.89e+004    0          
     Persistence Time: 1.48e+004 hr

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