ChemSpider 2D Image | MFCD02234369 | C23H25N5O2

MFCD02234369

  • Molecular FormulaC23H25N5O2
  • Average mass403.477 Da
  • Monoisotopic mass403.200836 Da
  • ChemSpider ID563287

More details:

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

1,3-dimethyl-7-(4-methylbenzyl)-8-(phenethylamino)-1H-purine-2,6(3H,7H)-dione
1,3-Dimethyl-7-(4-methylbenzyl)-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-7-(4-methylbenzyl)-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-7-(4-méthylbenzyl)-8-[(2-phényléthyl)amino]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[(2-phenylethyl)amino]- [ACD/Index Name]
MFCD02234369
1,3-DIMETHYL-7-(4-ME-BENZYL)-8-((2-PH-ET)AMINO)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
1,3-Dimethyl-7-(4-methyl-benzyl)-8-phenethylamino-3,7-dihydro-purine-2,6-dione
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-phenylethylamino)purine-2,6-dione
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[(2-phenylethyl)amino]-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 02378957 [DBID]
MLS000073447 [DBID]
SMR000011317 [DBID]
ZINC00626033 [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: 625.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 332.3±34.3 °C
    Index of Refraction: 1.649
    Molar Refractivity: 117.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1697.58
    ACD/KOC (pH 5.5): 7136.50
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1697.93
    ACD/KOC (pH 7.4): 7137.95
    Polar Surface Area: 70 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 322.3±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-015  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  0.2317
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.584E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -13.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5591
   Biowin2 (Non-Linear Model)     :   0.1578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0449  (months      )
   Biowin4 (Primary Survey Model) :   3.0251  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5917
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7165
 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):  3.39E-010 Pa (2.54E-012 mm Hg)
  Log Koa (Koawin est  ): 18.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E+003 
       Octanol/air (Koa) model:  1.43E+006 
   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 =  62.0647 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.068 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    :  1.178E+004
      Log Koc:  4.071 

 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 = 2.996 (BCF = 991.4)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.438E+012  hours   (1.849E+011 days)
    Half-Life from Model Lake : 4.841E+013  hours   (2.017E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.000786        4.14         1000       
   Water     6.9             1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 3.28e+003 hr

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