ChemSpider 2D Image | MFCD02735963 | C17H21N5O2

MFCD02735963

  • Molecular FormulaC17H21N5O2
  • Average mass327.381 Da
  • Monoisotopic mass327.169525 Da
  • ChemSpider ID2257362

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-7-[(3-methylphenyl)methyl]-8-(propylamino)- [ACD/Index Name]
3-Methyl-7-(3-methylbenzyl)-8-(propylamino)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Methyl-7-(3-methylbenzyl)-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Méthyl-7-(3-méthylbenzyl)-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
3-Methyl-7-(3-methyl-benzyl)-8-propylamino-3,7-dihydro-purine-2,6-dione
MFCD02735963
378212-88-5 [RN]
3-methyl-7-(3-methylbenzyl)-8-(propylamino)-1H-purine-2,6(3H,7H)-dione
3-methyl-7-[(3-methylphenyl)methyl]-8-(propylamino)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
3-methyl-7-[(3-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione

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

BAS 03008100 [DBID]
ZINC02318079 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.658
    Molar Refractivity: 91.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 88.00
    ACD/KOC (pH 5.5): 857.87
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.70
    ACD/KOC (pH 7.4): 854.96
    Polar Surface Area: 79 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 248.4±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-014  (Modified Grain method)
    Subcooled liquid VP: 8.53E-012 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):  11.16
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.636E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -13.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4126
   Biowin2 (Non-Linear Model)     :   0.0488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2659  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1985  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3012
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3097
 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):  1.14E-009 Pa (8.53E-012 mm Hg)
  Log Koa (Koawin est  ): 16.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E+003 
       Octanol/air (Koa) model:  7.08E+003 
   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 =  63.2763 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.028 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    :  426
      Log Koc:  2.629 

 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 = 1.897 (BCF = 78.84)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.323E+011  hours   (2.218E+010 days)
    Half-Life from Model Lake : 5.807E+012  hours   (2.42E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.00295         4.06         1000       
   Water     11.9            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.637           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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