ChemSpider 2D Image | MFCD00809861 | C19H23N5O5

MFCD00809861

  • Molecular FormulaC19H23N5O5
  • Average mass401.416 Da
  • Monoisotopic mass401.169922 Da
  • ChemSpider ID570063

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

1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(4-morpholinyl)- [ACD/Index Name]
7-(2-Hydroxy-3-phenoxypropyl)-3-methyl-8-(4-morpholinyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2-Hydroxy-3-phenoxypropyl)-3-methyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2-Hydroxy-3-phénoxypropyl)-3-méthyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD00809861
102838-05-1 [RN]
7-(2-HO-3-PHENOXY-PROPYL)-3-METHYL-8-MORPHOLIN-4-YL-3,7-DIHYDRO-PURINE-2,6-DIONE
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(morpholin-4-yl)-3,7-dihydro-1H-purine-2,6-dione
7-(2-Hydroxy-3-phenoxy-propyl)-3-methyl-8-morpholin-4-yl-3,7-dihydro-purine-2,6-dione
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00458037 [DBID]
EU-0004104 [DBID]
MLS000030743 [DBID]
SMR000008947 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.689
    Molar Refractivity: 103.0±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 0.01
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.64
    ACD/KOC (pH 5.5): 49.56
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.63
    ACD/KOC (pH 7.4): 49.38
    Polar Surface Area: 109 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 62.3±7.0 dyne/cm
    Molar Volume: 270.0±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-020  (Modified Grain method)
    Subcooled liquid VP: 2.3E-017 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):  436.1
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5855.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.538E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -19.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4225
   Biowin2 (Non-Linear Model)     :   0.0400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1725  (months      )
   Biowin4 (Primary Survey Model) :   3.1823  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0405
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1177
 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):  3.07E-015 Pa (2.3E-017 mm Hg)
  Log Koa (Koawin est  ): 20.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E+008 
       Octanol/air (Koa) model:  1.16E+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 = 152.4499 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.842 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    :  10
      Log Koc:  1.000 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.37E+018  hours   (9.874E+016 days)
    Half-Life from Model Lake : 2.585E+019  hours   (1.077E+018 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       0.000505        1.68         1000       
   Water     43.5            1.44e+003    1000       
   Soil      56.4            2.88e+003    1000       
   Sediment  0.0927          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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