ChemSpider 2D Image | 3-Methyl-8-(4-morpholinylmethyl)-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione | C19H23N5O3

3-Methyl-8-(4-morpholinylmethyl)-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC19H23N5O3
  • Average mass369.418 Da
  • Monoisotopic mass369.180084 Da
  • ChemSpider ID2494560

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-8-(4-morpholinylmethyl)-7-(2-phenylethyl)- [ACD/Index Name]
2H-purin-2-one, 3,7-dihydro-6-hydroxy-3-methyl-8-(4-morpholinylmethyl)-7-(2-phenylethyl)-
3-Methyl-8-(4-morpholinylmethyl)-7-(2-phenylethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Methyl-8-(4-morpholinylmethyl)-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Méthyl-8-(4-morpholinylméthyl)-7-(2-phényléthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
3-Methyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
3-methyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)purine-2,6-dione
3-methyl-8-[(morpholin-4-yl)methyl]-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
6-hydroxy-3-methyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)-3,7-dihydro-2H-purin-2-one
847408-75-7 [RN]

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

MLS000093034 [DBID]
MLS000102363 [DBID]
SMR000016758 [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: 1.681
    Molar Refractivity: 100.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.47
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 2.51
    ACD/KOC (pH 5.5): 54.58
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 5.11
    ACD/KOC (pH 7.4): 111.24
    Polar Surface Area: 80 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 57.6±7.0 dyne/cm
    Molar Volume: 266.3±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-016  (Modified Grain method)
    Subcooled liquid VP: 8.22E-013 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):  487.6
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1066 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 :   6.55E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.334E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -15.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2018
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0665  (months      )
   Biowin4 (Primary Survey Model) :   2.9534  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4118
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4177
 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):  1.1E-010 Pa (8.22E-013 mm Hg)
  Log Koa (Koawin est  ): 16.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E+004 
       Octanol/air (Koa) model:  1.29E+004 
   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 = 194.2055 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.661 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    :  95.51
      Log Koc:  1.980 

 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 = 0.189 (BCF = 1.545)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.718E+014  hours   (7.159E+012 days)
    Half-Life from Model Lake : 1.874E+015  hours   (7.809E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000158        1.32         1000       
   Water     41.2            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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