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ChemSpider 2D Image | 8-(Butylamino)-7-ethyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C13H21N5O2

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

  • Molecular FormulaC13H21N5O2
  • Average mass279.338 Da
  • Monoisotopic mass279.169525 Da
  • ChemSpider ID3227508

More details:

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

1H-Purine-2,6-dione, 8-(butylamino)-7-ethyl-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
8-(Butylamino)-7-ethyl-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(Butylamino)-7-ethyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(Butylamino)-7-éthyl-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
681839-34-9 [RN]
8-(butylamino)-7-ethyl-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione
8-(butylamino)-7-ethyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
8-(butylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
8-Butylamino-7-ethyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione

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

A3103/0131383 [DBID]
ZINC02433893 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 448.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 224.9±31.5 °C
    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: 2.26
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.32
    ACD/KOC (pH 5.5): 623.27
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.33
    ACD/KOC (pH 7.4): 623.46
    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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-008 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):  171.9
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.801E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -11.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4892
   Biowin2 (Non-Linear Model)     :   0.2648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7452  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0773
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0262
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 13.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  14.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6297 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.2
      Log Koc:  1.450 

 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 = 1.079 (BCF = 12)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.135E+010  hours   (4.73E+008 days)
    Half-Life from Model Lake : 1.238E+011  hours   (5.16E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       6.49e-005       4.88         1000       
   Water     18.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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