ChemSpider 2D Image | MFCD04019297 | C19H25N5O2

MFCD04019297

  • Molecular FormulaC19H25N5O2
  • Average mass355.434 Da
  • Monoisotopic mass355.200836 Da
  • ChemSpider ID3046063

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(1-methylethyl)-8-[[methyl(phenylmethyl)amino]methyl]- [ACD/Index Name]
8-{[Benzyl(methyl)amino]methyl}-7-isopropyl-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-{[Benzyl(methyl)amino]methyl}-7-isopropyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-{[Benzyl(méthyl)amino]méthyl}-7-isopropyl-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD04019297
577769-59-6 [RN]
8-((BENZYL(ME)AMINO)ME)-7-ISOPROPYL-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
8-((benzyl(methyl)amino)methyl)-7-isopropyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
8-{[benzyl(methyl)amino]methyl}-1,3-dimethyl-7-(propan-2-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 516.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.4±32.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 102.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 1.16
    ACD/BCF (pH 5.5): 2.40
    ACD/KOC (pH 5.5): 31.22
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 27.73
    ACD/KOC (pH 7.4): 360.14
    Polar Surface Area: 62 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 45.0±7.0 dyne/cm
    Molar Volume: 290.9±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-012  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  80.5
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.904 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 :   2.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.216E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -12.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5012
   Biowin2 (Non-Linear Model)     :   0.0785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1809  (months      )
   Biowin4 (Primary Survey Model) :   3.0518  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5491
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0761
 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):  3.83E-008 Pa (2.87E-010 mm Hg)
  Log Koa (Koawin est  ): 15.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.4 
       Octanol/air (Koa) model:  318 
   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 = 129.8720 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.988 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    :  481.1
      Log Koc:  2.682 

 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 = 0.971 (BCF = 9.355)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.956E+011  hours   (1.648E+010 days)
    Half-Life from Model Lake : 4.316E+012  hours   (1.798E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       9.51e-005       1.98         1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr

    Click to predict properties on the Chemicalize site


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