ChemSpider 2D Image | 8-(1-Azepanyl)-3-methyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione | C17H27N5O2

8-(1-Azepanyl)-3-methyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC17H27N5O2
  • Average mass333.429 Da
  • Monoisotopic mass333.216461 Da
  • ChemSpider ID648472

More details:

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

1H-Purine-2,6-dione, 8-(hexahydro-1H-azepin-1-yl)-3,7-dihydro-3-methyl-7-(3-methylbutyl)- [ACD/Index Name]
8-(1-Azepanyl)-3-methyl-7-(3-methylbutyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(1-Azepanyl)-3-methyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(1-Azépanyl)-3-méthyl-7-(3-méthylbutyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-(Azepan-1-yl)-3-methyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
368840-85-1 [RN]
8-(azepan-1-yl)-3-methyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-(azepan-1-yl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
8-(azepan-1-yl)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione
8-(azepan-1-yl)-7-isopentyl-3-methyl-3,7-dihydro-1h-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00964957 [DBID]
ZINC00180630 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.646
    Molar Refractivity: 92.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.87
    ACD/KOC (pH 5.5): 658.72
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.80
    ACD/KOC (pH 7.4): 657.87
    Polar Surface Area: 70 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 254.5±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-014  (Modified Grain method)
    Subcooled liquid VP: 2.87E-011 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):  1.295
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.172E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -10.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3835
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2075  (months      )
   Biowin4 (Primary Survey Model) :   3.0787  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1969
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3114
 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):  3.83E-009 Pa (2.87E-011 mm Hg)
  Log Koa (Koawin est  ): 14.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  784 
       Octanol/air (Koa) model:  147 
   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 =  69.8605 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  311.8
      Log Koc:  2.494 

 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 = 2.707 (BCF = 509.9)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.719E+008  hours   (4.05E+007 days)
    Half-Life from Model Lake :  1.06E+010  hours   (4.418E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.0591          3.67         1000       
   Water     10.6            1.44e+003    1000       
   Soil      80.5            2.88e+003    1000       
   Sediment  8.86            1.3e+004     0          
     Persistence Time: 2.11e+003 hr

    Click to predict properties on the Chemicalize site


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