ChemSpider 2D Image | 8-(2,5-dimethoxybenzyl)-2-fluoro-3H-purin-6-amine | C14H14FN5O2

8-(2,5-dimethoxybenzyl)-2-fluoro-3H-purin-6-amine

  • Molecular FormulaC14H14FN5O2
  • Average mass303.292 Da
  • Monoisotopic mass303.113159 Da
  • ChemSpider ID395621

More details:

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

3H-purin-6-amine, 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-
7H-Purin-6-amine, 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro- [ACD/Index Name]
8-(2,5-Dimethoxybenzyl)-2-fluor-7H-purin-6-amin [German] [ACD/IUPAC Name]
8-(2,5-dimethoxybenzyl)-2-fluoro-3H-purin-6-amine
8-(2,5-Dimethoxybenzyl)-2-fluoro-7H-purin-6-amine [ACD/IUPAC Name]
8-(2,5-Diméthoxybenzyl)-2-fluoro-7H-purin-6-amine [French] [ACD/IUPAC Name]
8-(2,5-Dimethoxy-benzyl)-2-fluoro-9H-purin-6-ylamine
8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-7H-purin-6-amine
CHEMBL324951
PU2
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 660.1±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: 353.0±34.3 °C
Index of Refraction: 1.662
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.52
ACD/KOC (pH 5.5): 323.37
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.44
ACD/KOC (pH 7.4): 322.25
Polar Surface Area: 99 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 215.4±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-011  (Modified Grain method)
    Subcooled liquid VP: 5.5E-009 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):  284.8
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2967.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.465E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -14.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1221
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7959  (months      )
   Biowin4 (Primary Survey Model) :   3.4009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0298
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3471
 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):  7.33E-007 Pa (5.5E-009 mm Hg)
  Log Koa (Koawin est  ): 16.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09 
       Octanol/air (Koa) model:  1.83E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.8143 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1106
      Log Koc:  3.044 

 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 = 0.756 (BCF = 5.707)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.999E+013  hours   (1.666E+012 days)
    Half-Life from Model Lake : 4.362E+014  hours   (1.818E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       4.69e-008       1.03         1000       
   Water     25.6            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.79e+003 hr

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