ChemSpider 2D Image | 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE | C23H24N8O

9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE

  • Molecular FormulaC23H24N8O
  • Average mass428.490 Da
  • Monoisotopic mass428.207306 Da
  • ChemSpider ID9639366

More details:

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

9-Cyclopentyl-6-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}amino)-9H-purin-2-carbonitril [German] [ACD/IUPAC Name]
9-Cyclopentyl-6-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile [ACD/IUPAC Name]
9-Cyclopentyl-6-({2-[3-(1H-imidazol-1-yl)propoxy]phényl}amino)-9H-purine-2-carbonitrile [French] [ACD/IUPAC Name]
9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE
9H-Purine-2-carbonitrile, 9-cyclopentyl-6-[[2-[3-(1H-imidazol-1-yl)propoxy]phenyl]amino]- [ACD/Index Name]
9-cyclopentyl-6-({2-[3-(imidazol-1-yl)propoxy]phenyl}amino)purine-2-carbonitrile
CHEMBL188865

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 751.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.5±3.0 kJ/mol
Flash Point: 408.1±35.7 °C
Index of Refraction: 1.724
Molar Refractivity: 122.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.58
ACD/KOC (pH 5.5): 19.23
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 30.09
ACD/KOC (pH 7.4): 366.82
Polar Surface Area: 106 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 61.0±7.0 dyne/cm
Molar Volume: 308.4±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-015  (Modified Grain method)
    Subcooled liquid VP: 4.29E-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):  0.05389
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.581E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -16.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7487
   Biowin2 (Non-Linear Model)     :   0.8709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9768  (months      )
   Biowin4 (Primary Survey Model) :   3.1331  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1481
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3898
 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):  5.72E-010 Pa (4.29E-012 mm Hg)
  Log Koa (Koawin est  ): 21.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E+003 
       Octanol/air (Koa) model:  5.43E+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 = 241.1784 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 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    :  9874
      Log Koc:  3.995 

 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 = 3.188 (BCF = 1541)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.774E+014  hours   (4.072E+013 days)
    Half-Life from Model Lake : 1.066E+016  hours   (4.443E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       1.98e-006       1.06         1000       
   Water     5.96            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  20.3            1.3e+004     0          
     Persistence Time: 3.56e+003 hr

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