ChemSpider 2D Image | 8-(1,3-Benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H-purin-6-amine | C17H18FN5O2

8-(1,3-Benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H-purin-6-amine

  • Molecular FormulaC17H18FN5O2
  • Average mass343.355 Da
  • Monoisotopic mass343.144440 Da
  • ChemSpider ID395624

More details:






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

8-(1,3-Benzodioxol-5-ylmethyl)-9-butyl-2-fluor-9H-purin-6-amin [German] [ACD/IUPAC Name]
8-(1,3-Benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H-purin-6-amine [ACD/IUPAC Name]
8-(1,3-Benzodioxol-5-ylméthyl)-9-butyl-2-fluoro-9H-purin-6-amine [French] [ACD/IUPAC Name]
8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-2-FLUORO-9H-PURIN-6-YLAMINE
9H-Purin-6-amine, 8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro- [ACD/Index Name]
8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H-purin-6-amine
8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoropurin-6-amine
Purine-Based Inhibitor 12
PUX

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

Density: 1.5±0.1 g/cm3
Boiling Point: 621.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.9±34.3 °C
Index of Refraction: 1.697
Molar Refractivity: 88.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 179.00
ACD/KOC (pH 5.5): 1426.13
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 179.07
ACD/KOC (pH 7.4): 1426.65
Polar Surface Area: 88 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 228.9±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-011  (Modified Grain method)
    Subcooled liquid VP: 4.97E-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):  57.44
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5665.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.721E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -11.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9913
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1046  (months      )
   Biowin4 (Primary Survey Model) :   3.4385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3155
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7379
 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):  6.63E-007 Pa (4.97E-009 mm Hg)
  Log Koa (Koawin est  ): 13.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53 
       Octanol/air (Koa) model:  23.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 478.5875 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.091 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  256.6
      Log Koc:  2.409 

 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 = 1.169 (BCF = 14.76)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.598E+010  hours   (6.657E+008 days)
    Half-Life from Model Lake : 1.743E+011  hours   (7.263E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.000107        0.452        1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 2.3e+003 hr




                    

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