ChemSpider 2D Image | 7-[2-Hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione | C21H27N5O5

7-[2-Hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC21H27N5O5
  • Average mass429.470 Da
  • Monoisotopic mass429.201233 Da
  • ChemSpider ID3017176

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-morpholinyl)- [ACD/Index Name]
7-[2-Hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-morpholinyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-[2-Hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-[2-Hydroxy-3-(3-méthylphénoxy)propyl]-1,3-diméthyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(morpholin-4-yl)-3,7-dihydro-1H-purine-2,6-dione
7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
862246-16-0 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 681.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.0±3.0 kJ/mol
    Flash Point: 366.0±34.3 °C
    Index of Refraction: 1.657
    Molar Refractivity: 112.8±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 10.24
    ACD/KOC (pH 5.5): 184.03
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 10.24
    ACD/KOC (pH 7.4): 184.04
    Polar Surface Area: 100 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 306.4±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-019  (Modified Grain method)
    Subcooled liquid VP: 4.88E-016 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):  65.6
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  601.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.066E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -19.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3358
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0136  (months      )
   Biowin4 (Primary Survey Model) :   3.0684  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0903
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6918
 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):  6.51E-014 Pa (4.88E-016 mm Hg)
  Log Koa (Koawin est  ): 21.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E+007 
       Octanol/air (Koa) model:  2.75E+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 = 187.7778 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.684 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 = -0.011 (BCF = 0.9757)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.011E+018  hours   (4.213E+016 days)
    Half-Life from Model Lake : 1.103E+019  hours   (4.596E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       3.95e-005       1.37         1000       
   Water     29.1            1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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