ChemSpider 2D Image | 9-cyclopentyl-6-{2-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino}-9H-purine-2-carbonitrile | C25H32N8O

9-cyclopentyl-6-{2-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino}-9H-purine-2-carbonitrile

  • Molecular FormulaC25H32N8O
  • Average mass460.575 Da
  • Monoisotopic mass460.269897 Da
  • ChemSpider ID4450745

More details:

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

9-Cyclopentyl-6-({2-[3-(4-methyl-1-piperazinyl)propoxy]phenyl}amino)-9H-purin-2-carbonitril [German] [ACD/IUPAC Name]
9-Cyclopentyl-6-({2-[3-(4-methyl-1-piperazinyl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile [ACD/IUPAC Name]
9-Cyclopentyl-6-({2-[3-(4-méthyl-1-pipérazinyl)propoxy]phényl}amino)-9H-purine-2-carbonitrile [French] [ACD/IUPAC Name]
9-cyclopentyl-6-{2-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino}-9H-purine-2-carbonitrile
9H-Purine-2-carbonitrile, 9-cyclopentyl-6-[[2-[3-(4-methyl-1-piperazinyl)propoxy]phenyl]amino]- [ACD/Index Name]
669003-73-0 [RN]
9-cyclopentyl-6-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile
9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile
9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE
CHEMBL188139
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 702.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 378.6±35.7 °C
Index of Refraction: 1.691
Molar Refractivity: 132.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.23
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 8.98
ACD/KOC (pH 7.4): 114.32
Polar Surface Area: 95 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 345.7±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-015  (Modified Grain method)
    Subcooled liquid VP: 1.9E-012 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):  2.379
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2314.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.910E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -20.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3229
   Biowin2 (Non-Linear Model)     :   0.0478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3963  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5108  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3586
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8128
 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):  2.53E-010 Pa (1.9E-012 mm Hg)
  Log Koa (Koawin est  ): 24.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+004 
       Octanol/air (Koa) model:  4.31E+011 
   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 = 390.7145 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.710 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    :  4.893E+004
      Log Koc:  4.690 

 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 = 2.431 (BCF = 269.9)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.662E+018  hours   (3.192E+017 days)
    Half-Life from Model Lake : 8.358E+019  hours   (3.483E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       2.69e-010       0.657        1000       
   Water     3.98            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.05            3.89e+004    0          
     Persistence Time: 8.17e+003 hr

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