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ChemSpider 2D Image | 1-{[6-Amino-8-(3-fluorophenyl)-9-methyl-9H-purin-2-yl]ethynyl}cyclopentanol | C19H18FN5O

1-{[6-Amino-8-(3-fluorophenyl)-9-methyl-9H-purin-2-yl]ethynyl}cyclopentanol

  • Molecular FormulaC19H18FN5O
  • Average mass351.378 Da
  • Monoisotopic mass351.149536 Da
  • ChemSpider ID8017079

More details:

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

1-{[6-Amino-8-(3-fluorophenyl)-9-methyl-9H-purin-2-yl]ethynyl}cyclopentanol [ACD/IUPAC Name]
1-{[6-Amino-8-(3-fluorophényl)-9-méthyl-9H-purin-2-yl]éthynyl}cyclopentanol [French] [ACD/IUPAC Name]
1-{[6-Amino-8-(3-fluorphenyl)-9-methyl-9H-purin-2-yl]ethinyl}cyclopentanol [German] [ACD/IUPAC Name]
Cyclopentanol, 1-[2-[6-amino-8-(3-fluorophenyl)-9-methyl-9H-purin-2-yl]ethynyl]- [ACD/Index Name]
1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2-ylethynyl]-cyclopentanol
CHEMBL297685
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL297685/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 644.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 343.6±34.3 °C
Index of Refraction: 1.692
Molar Refractivity: 96.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.75
ACD/KOC (pH 5.5): 848.97
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.84
ACD/KOC (pH 7.4): 849.83
Polar Surface Area: 90 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 250.7±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-015  (Modified Grain method)
    Subcooled liquid VP: 7.89E-013 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):  21.26
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18319 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Imidazoles
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.416E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -16.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6474
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6686  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0924  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2937
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7173
 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):  1.05E-010 Pa (7.89E-013 mm Hg)
  Log Koa (Koawin est  ): 19.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E+004 
       Octanol/air (Koa) model:  4.61E+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 = 194.8000 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.659 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   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    :  6223
      Log Koc:  3.794 

 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 = 1.515 (BCF = 32.7)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.87E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.112E+015  hours   (4.633E+013 days)
    Half-Life from Model Lake : 1.213E+016  hours   (5.054E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       4.14e-006       1.32         1000       
   Water     7.73            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  0.161           3.89e+004    0          
     Persistence Time: 6.11e+003 hr

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