ChemSpider 2D Image | MFCD01186427 | C18H23N5O2

MFCD01186427

  • Molecular FormulaC18H23N5O2
  • Average mass341.408 Da
  • Monoisotopic mass341.185181 Da
  • ChemSpider ID686960

More details:

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

1H-Purine-2,6-dione, 8-(diethylamino)-3,7-dihydro-3-methyl-7-[(3-methylphenyl)methyl]- [ACD/Index Name]
8-(Diethylamino)-3-methyl-7-(3-methylbenzyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(Diethylamino)-3-methyl-7-(3-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(Diéthylamino)-3-méthyl-7-(3-méthylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD01186427
332897-34-4 [RN]
8-(diethylamino)-3-methyl-7-(3-methylbenzyl)-1H-purine-2,6(3H,7H)-dione
8-(diethylamino)-3-methyl-7-[(3-methylphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-(diethylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
8-(diethylamino)-6-hydroxy-3-methyl-7-(3-methylbenzyl)-3,7-dihydro-2H-purin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12244916 [DBID]
BAS 00844586 [DBID]
ZINC00282246 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.637
    Molar Refractivity: 96.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 93.99
    ACD/KOC (pH 5.5): 898.92
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 93.71
    ACD/KOC (pH 7.4): 896.24
    Polar Surface Area: 70 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 269.7±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-014  (Modified Grain method)
    Subcooled liquid VP: 7.93E-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):  3.136
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.905E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -11.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4344
   Biowin2 (Non-Linear Model)     :   0.0297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1150  (months      )
   Biowin4 (Primary Survey Model) :   2.9986  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2697
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1863
 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):  1.06E-009 Pa (7.93E-012 mm Hg)
  Log Koa (Koawin est  ): 15.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E+003 
       Octanol/air (Koa) model:  1.23E+003 
   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 =  68.9831 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.861 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    :  554.3
      Log Koc:  2.744 

 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 = 2.318 (BCF = 208.1)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.658E+010  hours   (1.108E+009 days)
    Half-Life from Model Lake :   2.9E+011  hours   (1.208E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.0277          3.72         1000       
   Water     9.95            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  2.45            1.3e+004     0          
     Persistence Time: 2.41e+003 hr

    Click to predict properties on the Chemicalize site


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