ChemSpider 2D Image | 7-(4-Methoxybenzyl)-1,3-dimethyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione | C19H23N5O4

7-(4-Methoxybenzyl)-1,3-dimethyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC19H23N5O4
  • Average mass385.417 Da
  • Monoisotopic mass385.175018 Da
  • ChemSpider ID3729245

More details:






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

1H-Purine-2,6-dione, 3,7-dihydro-7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-morpholinyl)- [ACD/Index Name]
7-(4-Methoxybenzyl)-1,3-dimethyl-8-(4-morpholinyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(4-Methoxybenzyl)-1,3-dimethyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(4-Méthoxybenzyl)-1,3-diméthyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
371198-82-2 [RN]
7-(4-methoxybenzyl)-1,3-dimethyl-8-(morpholin-4-yl)-3,7-dihydro-1H-purine-2,6-dione
7-(4-Methoxy-benzyl)-1,3-dimethyl-8-morpholin-4-yl-3,7-dihydro-purine-2,6-dione
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione

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

ZINC03215220 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 618.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 327.7±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 102.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.51
ACD/KOC (pH 5.5): 200.08
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.51
ACD/KOC (pH 7.4): 200.09
Polar Surface Area: 80 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 277.1±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-014  (Modified Grain method)
    Subcooled liquid VP: 1.97E-011 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):  41.27
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.977E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -15.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1433
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0258  (months      )
   Biowin4 (Primary Survey Model) :   3.0710  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2653
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4258
 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):  2.63E-009 Pa (1.97E-011 mm Hg)
  Log Koa (Koawin est  ): 17.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+003 
       Octanol/air (Koa) model:  6.44E+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 = 140.8965 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.911 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    :  34.43
      Log Koc:  1.537 

 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 = 1.068 (BCF = 11.68)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.18E+013  hours   (2.575E+012 days)
    Half-Life from Model Lake : 6.742E+014  hours   (2.809E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       9.83e-006       1.82         1000       
   Water     17.5            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.19e+003 hr




                    

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