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

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

  • Molecular FormulaC13H19N5O2
  • Average mass277.322 Da
  • Monoisotopic mass277.153870 Da
  • ChemSpider ID590048

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-3,7-dimethyl- [ACD/Index Name]
8-(1-Azepanyl)-3,7-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(1-Azepanyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(1-Azépanyl)-3,7-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
299419-34-4 [RN]
8-(azepan-1-yl)-3,7-dimethylpurine-2,6-dione
8-Azepan-1-yl-3,7-dimethyl-3,7-dihydro-purine-2,6-dione
Benzoic acid, 4-(aminomethyl)- (9CI)

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

BAS 00162623 [DBID]
ZINC00041089 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.704
Molar Refractivity: 74.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.75
ACD/KOC (pH 5.5): 89.60
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.74
ACD/KOC (pH 7.4): 89.46
Polar Surface Area: 70 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 59.3±7.0 dyne/cm
Molar Volume: 191.0±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-012  (Modified Grain method)
    Subcooled liquid VP: 3.06E-010 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):  113.7
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  978.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.691E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -10.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.368
      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):  4.08E-008 Pa (3.06E-010 mm Hg)
  Log Koa (Koawin est  ): 13.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.5 
       Octanol/air (Koa) model:  5.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.7139 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.983 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    :  30.69
      Log Koc:  1.487 

 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 = 1.251 (BCF = 17.84)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.747E+009  hours   (1.144E+008 days)
    Half-Life from Model Lake : 2.996E+010  hours   (1.248E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.0129          3.97         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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