ChemSpider 2D Image | 8-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione | C18H23N5O4

8-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC18H23N5O4
  • Average mass373.406 Da
  • Monoisotopic mass373.175018 Da
  • ChemSpider ID573496

More details:

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

1H-Purine-2,6-dione, 8-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-3,7-dihydro-1,3,7-trimethyl- [ACD/Index Name]
8-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1,3,7-trimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-{[2-(3,4-Diméthoxyphényl)éthyl]amino}-1,3,7-triméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
317324-54-2 [RN]
8-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-1,3,7-trimethyl-3,7-dihydro-purine-2,6-dione
8-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
8-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione

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

BIM-0047455.P001 [DBID]
CBMicro_047448 [DBID]
MixCom6_002392 [DBID]
MLS000027416 [DBID]
SMR000035085 [DBID]
ZINC00879508 [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: 572.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.2±32.9 °C
    Index of Refraction: 1.623
    Molar Refractivity: 99.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 20.73
    ACD/KOC (pH 5.5): 304.76
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 20.73
    ACD/KOC (pH 7.4): 304.81
    Polar Surface Area: 89 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 281.7±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-013  (Modified Grain method)
    Subcooled liquid VP: 4.78E-011 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):  60.16
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.719E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -15.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6545
   Biowin2 (Non-Linear Model)     :   0.7054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0479  (months      )
   Biowin4 (Primary Survey Model) :   3.2863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1456
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1343
 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):  6.37E-009 Pa (4.78E-011 mm Hg)
  Log Koa (Koawin est  ): 17.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  471 
       Octanol/air (Koa) model:  8.93E+004 
   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 =  97.9643 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.310 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    :  89.27
      Log Koc:  1.951 

 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 = 0.986 (BCF = 9.693)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+014  hours   (4.533E+012 days)
    Half-Life from Model Lake : 1.187E+015  hours   (4.945E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       2.3e-006        2.62         1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 2.08e+003 hr

    Click to predict properties on the Chemicalize site


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