ChemSpider 2D Image | Cyclopentyl[4-(4-{[(1R)-1-phenylethyl]amino}-2-quinazolinyl)-1-piperazinyl]methanone | C26H31N5O

Cyclopentyl[4-(4-{[(1R)-1-phenylethyl]amino}-2-quinazolinyl)-1-piperazinyl]methanone

  • Molecular FormulaC26H31N5O
  • Average mass429.557 Da
  • Monoisotopic mass429.252869 Da
  • ChemSpider ID5663062

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Cyclopentyl[4-(4-{[(1R)-1-phenylethyl]amino}-2-chinazolinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Cyclopentyl[4-(4-{[(1R)-1-phenylethyl]amino}-2-quinazolinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
Cyclopentyl[4-(4-{[(1R)-1-phényléthyl]amino}-2-quinazolinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, cyclopentyl[4-[4-[[(1R)-1-phenylethyl]amino]-2-quinazolinyl]-1-piperazinyl]- [ACD/Index Name]

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

ZINC04727354 [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: 659.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 352.9±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 128.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 2.26
ACD/KOC (pH 5.5): 12.62
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 23.21
ACD/KOC (pH 7.4): 129.45
Polar Surface Area: 61 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 346.8±3.0 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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-013  (Modified Grain method)
    Subcooled liquid VP: 1.59E-010 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):  0.04397
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1796 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-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.646E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -13.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4423
   Biowin2 (Non-Linear Model)     :   0.0612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8279  (months      )
   Biowin4 (Primary Survey Model) :   3.0419  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4468
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6923
 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):  2.12E-008 Pa (1.59E-010 mm Hg)
  Log Koa (Koawin est  ): 18.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  142 
       Octanol/air (Koa) model:  2.21E+006 
   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 = 210.4470 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   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    :  3.69E+006
      Log Koc:  6.567 

 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 = 3.500 (BCF = 3165)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.548E+012  hours   (6.449E+010 days)
    Half-Life from Model Lake : 1.689E+013  hours   (7.035E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       2.43e-005       1.22         1000       
   Water     4.22            1.44e+003    1000       
   Soil      62.3            2.88e+003    1000       
   Sediment  33.5            1.3e+004     0          
     Persistence Time: 4.22e+003 hr

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