ChemSpider 2D Image | MFCD04019250 | C16H25N5O4

MFCD04019250

  • Molecular FormulaC16H25N5O4
  • Average mass351.401 Da
  • Monoisotopic mass351.190643 Da
  • ChemSpider ID2408013

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

1H-Purine-2,6-dione, 7-(2-ethoxyethyl)-3,7-dihydro-1,3-dimethyl-8-(4-morpholinylmethyl)- [ACD/Index Name]
7-(2-Ethoxyethyl)-1,3-dimethyl-8-(4-morpholinylmethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2-Ethoxyethyl)-1,3-dimethyl-8-(4-morpholinylmethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2-Éthoxyéthyl)-1,3-diméthyl-8-(4-morpholinylméthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD04019250
577769-09-6 [RN]
7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione
7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholinomethyl)-1H-purine-2,6(3H,7H)-dione
7-(2-ethoxyethyl)-1,3-dimethyl-8-[(morpholin-4-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07401515 [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: 538.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.2±32.9 °C
    Index of Refraction: 1.629
    Molar Refractivity: 91.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.47
    ACD/LogD (pH 5.5): -0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.76
    ACD/LogD (pH 7.4): 0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 25.70
    Polar Surface Area: 80 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 257.4±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) =  -0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-012  (Modified Grain method)
    Subcooled liquid VP: 3.81E-010 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):  999.9
       log Kow used: -0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4092e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.983E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.62  (KowWin est)
  Log Kaw used:  -15.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3197
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1505  (months      )
   Biowin4 (Primary Survey Model) :   3.0333  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2425
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4014
 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):  5.08E-008 Pa (3.81E-010 mm Hg)
  Log Koa (Koawin est  ): 15.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.1 
       Octanol/air (Koa) model:  520 
   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 = 204.0706 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 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: -0.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.962E+014  hours   (1.651E+013 days)
    Half-Life from Model Lake : 4.322E+015  hours   (1.801E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.24e-007       1.26         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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