ChemSpider 2D Image | MFCD03668905 | C21H28N6O3

MFCD03668905

  • Molecular FormulaC21H28N6O3
  • Average mass412.485 Da
  • Monoisotopic mass412.222290 Da
  • ChemSpider ID2257844

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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-[[3-(4-morpholinyl)propyl]amino]- [ACD/Index Name]
3-Methyl-7-(3-methylbenzyl)-8-{[3-(4-morpholinyl)propyl]amino}-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Methyl-7-(3-methylbenzyl)-8-{[3-(4-morpholinyl)propyl]amino}-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Méthyl-7-(3-méthylbenzyl)-8-{[3-(4-morpholinyl)propyl]amino}-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
476482-33-4 [RN]
MFCD03668905
114991-96-7 [RN]
3-methyl-7-(3-methylbenzyl)-8-((3-morpholinopropyl)amino)-1H-purine-2,6(3H,7H)-dione
3-methyl-7-(3-methylbenzyl)-8-((3-morpholinopropyl)amino)-3,7-dihydro-1h-purine-2,6-dione
3-METHYL-7-(3-METHYLBENZYL)-8-([3-(4-MORPHOLINYL)PROPYL]AMINO)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05968915 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.670
    Molar Refractivity: 112.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.18
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 11.35
    ACD/KOC (pH 7.4): 169.11
    Polar Surface Area: 92 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 55.0±7.0 dyne/cm
    Molar Volume: 302.2±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-017  (Modified Grain method)
    Subcooled liquid VP: 5.17E-014 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):  34.41
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  310.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.495E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -18.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1805
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8143  (months      )
   Biowin4 (Primary Survey Model) :   2.7780  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5099
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0163
 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):  6.89E-012 Pa (5.17E-014 mm Hg)
  Log Koa (Koawin est  ): 20.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E+005 
       Octanol/air (Koa) model:  1.38E+008 
   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 = 214.8762 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 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    :  395.3
      Log Koc:  2.597 

 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 = 0.988 (BCF = 9.719)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.762E+017  hours   (7.34E+015 days)
    Half-Life from Model Lake : 1.922E+018  hours   (8.008E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       1.9e-006        1.19         1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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