ChemSpider 2D Image | MFCD03933801 | C22H23N5O3

MFCD03933801

  • Molecular FormulaC22H23N5O3
  • Average mass405.450 Da
  • Monoisotopic mass405.180084 Da
  • ChemSpider ID578325

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-8-[methyl(phenylmethyl)amino]-7-(2-phenoxyethyl)- [ACD/Index Name]
476481-69-3 [RN]
8-[Benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[Benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[Benzyl(méthyl)amino]-3-méthyl-7-(2-phénoxyéthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD03933801
8-(BENZYL(METHYL)AMINO)-3-ME-7-(2-PHENOXYETHYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
8-(Benzyl(methyl)amino)-3-methyl-7-(2-phenoxyethyl)-1H-purine-2,6(3H,7H)-dione
8-[benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
8-[benzyl(methyl)amino]-6-hydroxy-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-2H-purin-2-one

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

MLS000040677 [DBID]
SMR000045839 [DBID]
ZINC01279900 [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: 1.650
    Molar Refractivity: 114.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 281.21
    ACD/KOC (pH 5.5): 1970.64
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 279.81
    ACD/KOC (pH 7.4): 1960.85
    Polar Surface Area: 80 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 52.0±7.0 dyne/cm
    Molar Volume: 313.6±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-017  (Modified Grain method)
    Subcooled liquid VP: 9.05E-014 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):  1.54
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.957E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -14.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7373
   Biowin2 (Non-Linear Model)     :   0.7057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0343  (months      )
   Biowin4 (Primary Survey Model) :   3.0617  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2576
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6932
 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):  1.21E-011 Pa (9.05E-014 mm Hg)
  Log Koa (Koawin est  ): 18.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E+005 
       Octanol/air (Koa) model:  3.3E+005 
   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 =  84.1345 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.526 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    :  2989
      Log Koc:  3.476 

 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 = 2.243 (BCF = 175.2)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.824E+012  hours   (4.094E+011 days)
    Half-Life from Model Lake : 1.072E+014  hours   (4.466E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.0113          3.05         1000       
   Water     9.4             1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  1.81            1.3e+004     0          
     Persistence Time: 2.62e+003 hr

    Click to predict properties on the Chemicalize site


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