ChemSpider 2D Image | 8-(2-furylmethylamino)-3,7-dimethyl-purine-2,6-dione | C12H13N5O3

8-(2-furylmethylamino)-3,7-dimethyl-purine-2,6-dione

  • Molecular FormulaC12H13N5O3
  • Average mass275.263 Da
  • Monoisotopic mass275.101837 Da
  • ChemSpider ID822810

More details:

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

476481-19-3 [RN]
8-((2-FURYLMETHYL)AMINO)-3,7-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
8-(furan-2-ylmethylamino)-3,7-dimethylpurine-2,6-dione
8-[(Furan-2-ylmethyl)-amino]-3,7-dimethyl-3,7-dihydro-purine-2,6-dione
8-[(furan-2-ylmethyl)amino]-6-hydroxy-3,7-dimethyl-3,7-dihydro-2H-purin-2-one
8-[(Furan-2-ylmethyl)-amino]-6-hydroxy-3,7-dimethyl-3,7-dihydro-purin-2-one
AC1LJ8MM
AKOS000580139
AKOS005702151
MCULE-7036104006
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06503000 [DBID]
ZINC00544946 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.730
    Molar Refractivity: 70.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.36
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 3.04
    ACD/KOC (pH 5.5): 77.07
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 3.03
    ACD/KOC (pH 7.4): 76.80
    Polar Surface Area: 92 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 64.2±7.0 dyne/cm
    Molar Volume: 175.3±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-013  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  2834
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1797.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -13.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3827
   Biowin2 (Non-Linear Model)     :   0.0569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4559  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2947
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1055
 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):  3.12E-008 Pa (2.34E-010 mm Hg)
  Log Koa (Koawin est  ): 14.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  96.2 
       Octanol/air (Koa) model:  47.9 
   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 = 147.0162 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  40.02
      Log Koc:  1.602 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.523E+011  hours   (3.968E+010 days)
    Half-Life from Model Lake : 1.039E+013  hours   (4.329E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       8.58e-005       1.75         1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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