ChemSpider 2D Image | 7-[2-(4-Methoxyphenyl)ethyl]-3-methyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione | C19H23N5O4

7-[2-(4-Methoxyphenyl)ethyl]-3-methyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC19H23N5O4
  • Average mass385.417 Da
  • Monoisotopic mass385.175018 Da
  • ChemSpider ID2413530

More details:






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

1H-Purine-2,6-dione, 3,7-dihydro-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-morpholinyl)- [ACD/Index Name]
2H-purin-2-one, 3,7-dihydro-6-hydroxy-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-morpholinyl)-
7-[2-(4-Methoxyphenyl)ethyl]-3-methyl-8-(4-morpholinyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-[2-(4-Methoxyphenyl)ethyl]-3-methyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-[2-(4-Méthoxyphényl)éthyl]-3-méthyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
6-hydroxy-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(morpholin-4-yl)-3,7-dihydro-2H-purin-2-one
7-(4-methoxyphenethyl)-3-methyl-8-morpholino-1H-purine-2,6(3H,7H)-dione
7-[2-(4-Methoxy-phenyl)-ethyl]-3-methyl-8-morpholin-4-yl-3,7-dihydro-purine-2,6-dione
7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
876891-12-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12401123 [DBID]
MLS000559093 [DBID]
SMR000149409 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 102.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.47
ACD/KOC (pH 5.5): 132.40
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.45
ACD/KOC (pH 7.4): 131.97
Polar Surface Area: 89 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 271.9±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-016  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  23.8
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.224E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -15.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1980
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9510  (months      )
   Biowin4 (Primary Survey Model) :   3.0025  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2163
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4347
 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):  5.23E-011 Pa (3.92E-013 mm Hg)
  Log Koa (Koawin est  ): 17.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E+004 
       Octanol/air (Koa) model:  2.02E+005 
   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 = 141.7026 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.906 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    :  50.09
      Log Koc:  1.700 

 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 = 1.283 (BCF = 19.19)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.017E+014  hours   (4.238E+012 days)
    Half-Life from Model Lake :  1.11E+015  hours   (4.624E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.000322        1.81         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.42e+003 hr




                    

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