ChemSpider 2D Image | 3-(3-cyclopentyloxy-4-methoxybenzyl)-6-ethylamino-8-isopropyl-3H-purine | C23H31N5O2

3-(3-cyclopentyloxy-4-methoxybenzyl)-6-ethylamino-8-isopropyl-3H-purine

  • Molecular FormulaC23H31N5O2
  • Average mass409.525 Da
  • Monoisotopic mass409.247772 Da
  • ChemSpider ID8020115

More details:

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

3-(3-cyclopentyloxy-4-methoxybenzyl)-6-ethylamino-8-isopropyl-3H-purine
3-[3-(cyclopentyloxy)-4-methoxybenzyl]-N-ethyl-8-(propan-2-yl)-3H-purin-6-amine
3-[3-(Cyclopentyloxy)-4-methoxybenzyl]-N-ethyl-8-isopropyl-3H-purin-6-amin [German] [ACD/IUPAC Name]
3-[3-(Cyclopentyloxy)-4-methoxybenzyl]-N-ethyl-8-isopropyl-3H-purin-6-amine [ACD/IUPAC Name]
3-[3-(Cyclopentyloxy)-4-méthoxybenzyl]-N-éthyl-8-isopropyl-3H-purin-6-amine [French] [ACD/IUPAC Name]
3H-Purin-6-amine, 3-[[3-(cyclopentyloxy)-4-methoxyphenyl]methyl]-N-ethyl-8-(1-methylethyl)- [ACD/Index Name]
[3-(3-Cyclopentyloxy-4-methoxy-benzyl)-8-isopropyl-3H-purin-6-yl]-ethyl-amine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL362652/
V11294

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

Density: 1.3±0.1 g/cm3
Boiling Point: 538.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.2±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 116.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 10.78
ACD/KOC (pH 5.5): 114.34
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.33
ACD/KOC (pH 7.4): 650.46
Polar Surface Area: 71 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 327.7±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.3141
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.853E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -10.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9702
   Biowin2 (Non-Linear Model)     :   0.9427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2024  (months      )
   Biowin4 (Primary Survey Model) :   3.4544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0093
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2165
 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):  1.68E-006 Pa (1.26E-008 mm Hg)
  Log Koa (Koawin est  ): 14.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79 
       Octanol/air (Koa) model:  203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.1888 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.956E+006
      Log Koc:  6.471 

 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 = 2.843 (BCF = 697)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.004E+009  hours   (4.184E+007 days)
    Half-Life from Model Lake : 1.095E+010  hours   (4.564E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.00051         1.01         1000       
   Water     7.52            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.35            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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