ChemSpider 2D Image | 8-(1-Azepanyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C13H19N5O2

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

  • Molecular FormulaC13H19N5O2
  • Average mass277.322 Da
  • Monoisotopic mass277.153870 Da
  • ChemSpider ID799970

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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-1,3-dimethyl- [ACD/Index Name]
8-(1-Azepanyl)-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(1-Azepanyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(1-Azépanyl)-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-(azepan-1-yl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
332116-03-7 [RN]
8-(azepan-1-yl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
8-(azepan-1-yl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
8-(azepan-1-yl)-1,3-dimethyl-7H-purine-2,6-dione
8-(azepan-1-yl)-1,3-dimethyl-9H-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13702026 [DBID]
ZINC00502127 [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: 498.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.2±31.5 °C
    Index of Refraction: 1.597
    Molar Refractivity: 72.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 2.94
    ACD/KOC (pH 5.5): 50.67
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.36
    ACD/KOC (pH 7.4): 196.12
    Polar Surface Area: 73 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 212.9±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-012  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  220.1
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  659.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.156E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -11.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4103
   Biowin2 (Non-Linear Model)     :   0.0410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1596  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0786
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1180
 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):  1.79E-007 Pa (1.34E-009 mm Hg)
  Log Koa (Koawin est  ): 14.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.8 
       Octanol/air (Koa) model:  26.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.1354 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.06
      Log Koc:  1.363 

 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 = 0.993 (BCF = 9.833)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.671E+010  hours   (1.113E+009 days)
    Half-Life from Model Lake : 2.914E+011  hours   (1.214E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.000341        3.94         1000       
   Water     19.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.0989          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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