ChemSpider 2D Image | 8-(Dimethylamino)-3-methyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione | C13H21N5O2

8-(Dimethylamino)-3-methyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC13H21N5O2
  • Average mass279.338 Da
  • Monoisotopic mass279.169525 Da
  • ChemSpider ID2354325

More details:






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

1H-Purine-2,6-dione, 8-(dimethylamino)-3,7-dihydro-3-methyl-7-pentyl- [ACD/Index Name]
8-(Dimethylamino)-3-methyl-7-pentyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(Dimethylamino)-3-methyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(Diméthylamino)-3-méthyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
330990-58-4 [RN]
8-(dimethylamino)-3-methyl-7-pentyl-1H-purine-2,6(3H,7H)-dione
8-(dimethylamino)-3-methyl-7-pentyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-(dimethylamino)-3-methyl-7-pentylpurine-2,6-dione
8-Dimethylamino-3-methyl-7-pentyl-3,7-dihydro-purine-2,6-dione
AC1MJW96
More...

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

BAS 00316186 [DBID]
ZINC01901788 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.618
Molar Refractivity: 76.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.01
ACD/KOC (pH 5.5): 297.23
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.93
ACD/KOC (pH 7.4): 296.02
Polar Surface Area: 70 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 217.8±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-012  (Modified Grain method)
    Subcooled liquid VP: 6.21E-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):  88.75
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.131E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -10.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5177
   Biowin2 (Non-Linear Model)     :   0.2080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0044
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7708
 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):  8.28E-008 Pa (6.21E-010 mm Hg)
  Log Koa (Koawin est  ): 13.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.2 
       Octanol/air (Koa) model:  3.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3782 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.828 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    :  26.37
      Log Koc:  1.421 

 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 = 1.338 (BCF = 21.78)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.216E+009  hours   (5.065E+007 days)
    Half-Life from Model Lake : 1.326E+010  hours   (5.525E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.0139          5.66         1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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