ChemSpider 2D Image | N-Cyclopentyl-2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine | C22H26N4

N-Cyclopentyl-2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine

  • Molecular FormulaC22H26N4
  • Average mass346.469 Da
  • Monoisotopic mass346.215759 Da
  • ChemSpider ID1537185

More details:

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

N-Cyclopentyl-2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]chinazolin-9-amin [German] [ACD/IUPAC Name]
N-Cyclopentyl-2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine [ACD/IUPAC Name]
N-Cyclopentyl-2-méthyl-3-phényl-5,6,7,8-tétrahydropyrazolo[5,1-b]quinazolin-9-amine [French] [ACD/IUPAC Name]
Pyrazolo[5,1-b]quinazolin-9-amine, N-cyclopentyl-5,6,7,8-tetrahydro-2-methyl-3-phenyl- [ACD/Index Name]
896601-60-8 [RN]
Cyclopentyl-(2-methyl-3-phenyl-5,6,7,8-tetrahydro-pyrazolo[5,1-b]quinazolin-9-yl)-amine
N-cyclopentyl-2-methyl-3-phenyl-5H,6H,7H,8H-pyrazolo[3,2-b]quinazolin-9-amine

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

ZINC02442501 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.704
    Molar Refractivity: 104.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1551.37
    ACD/KOC (pH 5.5): 5610.12
    ACD/LogD (pH 7.4): 4.85
    ACD/BCF (pH 7.4): 2853.25
    ACD/KOC (pH 7.4): 10318.02
    Polar Surface Area: 42 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 268.1±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-010  (Modified Grain method)
    Subcooled liquid VP: 3.02E-008 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):  0.02146
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.628E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -10.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6409
   Biowin2 (Non-Linear Model)     :   0.4285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0960  (months      )
   Biowin4 (Primary Survey Model) :   3.0388  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3744
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9967
 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):  4.03E-006 Pa (3.02E-008 mm Hg)
  Log Koa (Koawin est  ): 16.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  2.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.7338 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.814E+004
      Log Koc:  4.682 

 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 = 4.242 (BCF = 1.748e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+009  hours   (5.792E+007 days)
    Half-Life from Model Lake : 1.516E+010  hours   (6.319E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       7.72e-005       1.12         1000       
   Water     1.68            1.44e+003    1000       
   Soil      45.5            2.88e+003    1000       
   Sediment  52.8            1.3e+004     0          
     Persistence Time: 5.76e+003 hr

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