ChemSpider 2D Image | MFCD03933538 | C22H23N5O3

MFCD03933538

  • Molecular FormulaC22H23N5O3
  • Average mass405.450 Da
  • Monoisotopic mass405.180084 Da
  • ChemSpider ID922155

More details:

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

1,3-Dimethyl-8-(4-morpholinyl)-7-(1-naphthylmethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-8-(4-morpholinyl)-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-8-(4-morpholinyl)-7-(1-naphtylméthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1,3-Dimethyl-8-(morpholin-4-yl)-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(4-morpholinyl)-7-(1-naphthalenylmethyl)- [ACD/Index Name]
364623-12-1 [RN]
MFCD03933538
1,3-DIMETHYL-8-(4-MORPHOLINYL)-7-(1-NAPHTHYL-ME)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
1,3-dimethyl-8-(morpholin-4-yl)-7-(naphthalen-1-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione
1,3-dimethyl-8-morpholin-4-yl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05914484 [DBID]
ZINC00796264 [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: 663.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.6±3.0 kJ/mol
    Flash Point: 355.1±34.3 °C
    Index of Refraction: 1.702
    Molar Refractivity: 112.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 95.96
    ACD/KOC (pH 5.5): 912.80
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 95.96
    ACD/KOC (pH 7.4): 912.84
    Polar Surface Area: 71 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 57.4±7.0 dyne/cm
    Molar Volume: 291.1±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-015  (Modified Grain method)
    Subcooled liquid VP: 1.11E-012 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):  3.603
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.792E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -14.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0019
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0397  (months      )
   Biowin4 (Primary Survey Model) :   2.9650  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4959
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8106
 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):  1.48E-010 Pa (1.11E-012 mm Hg)
  Log Koa (Koawin est  ): 18.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+004 
       Octanol/air (Koa) model:  4.8E+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 = 167.5410 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.766 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    :  548.4
      Log Koc:  2.739 

 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 = 1.911 (BCF = 81.43)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.84E+013  hours   (1.6E+012 days)
    Half-Life from Model Lake : 4.189E+014  hours   (1.746E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.000255        1.53         1000       
   Water     9.45            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.616           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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