ChemSpider 2D Image | 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H- | C17H19N5O2

8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-

  • Molecular FormulaC17H19N5O2
  • Average mass325.365 Da
  • Monoisotopic mass325.153870 Da
  • ChemSpider ID395616

More details:






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

8-(1,3-Benzodioxol-5-ylmethyl)-9-butyl-9H-purin-6-amin [German] [ACD/IUPAC Name]
8-(1,3-Benzodioxol-5-ylmethyl)-9-butyl-9H-purin-6-amine [ACD/IUPAC Name]
8-(1,3-Benzodioxol-5-ylméthyl)-9-butyl-9H-purin-6-amine [French] [ACD/IUPAC Name]
8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-
9H-Purin-6-amine, 8-(1,3-benzodioxol-5-ylmethyl)-9-butyl- [ACD/Index Name]
8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butyl-9H-purin-6-amine
8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butylpurin-6-amine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL326564/
PU6
Purine-Based Inhibitor 4

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

Density: 1.4±0.1 g/cm3
Boiling Point: 576.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.5±30.1 °C
Index of Refraction: 1.710
Molar Refractivity: 88.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 160.59
ACD/KOC (pH 5.5): 1247.52
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.17
ACD/KOC (pH 7.4): 1516.16
Polar Surface Area: 88 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 226.0±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-011  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  7.166
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.217 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 :   3.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.243E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -13.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7858
   Biowin2 (Non-Linear Model)     :   0.9677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4524  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1225
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0286
 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):  4.37E-007 Pa (3.28E-009 mm Hg)
  Log Koa (Koawin est  ): 17.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86 
       Octanol/air (Koa) model:  6.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.2208 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4564
      Log Koc:  3.659 

 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 = 2.081 (BCF = 120.5)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.909E+012  hours   (1.212E+011 days)
    Half-Life from Model Lake : 3.174E+013  hours   (1.322E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       1.1e-006        1.01         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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