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Search term: NJRWDPBUXVWCCS (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 3-Methyl-8-[(4-methylbenzyl)amino]-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione | C23H25N5O2

3-Methyl-8-[(4-methylbenzyl)amino]-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC23H25N5O2
  • Average mass403.477 Da
  • Monoisotopic mass403.200836 Da
  • ChemSpider ID946967

More details:






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

1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-8-[[(4-methylphenyl)methyl]amino]-7-(3-phenylpropyl)- [ACD/Index Name]
3-Methyl-8-[(4-methylbenzyl)amino]-7-(3-phenylpropyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Methyl-8-[(4-methylbenzyl)amino]-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Méthyl-8-[(4-méthylbenzyl)amino]-7-(3-phénylpropyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
327098-98-6 [RN]
3-methyl-8-((4-methylbenzyl)amino)-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione
3-methyl-8-((4-methylbenzyl)amino)-7-(3-phenylpropyl)-3,7-dihydro-1h-purine-2,6-dione
3-methyl-8-[(4-methylphenyl)methylamino]-7-(3-phenylpropyl)purine-2,6-dione
3-methyl-8-{[(4-methylphenyl)methyl]amino}-7-(3-phenylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
c23h25n5o2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00964868 [DBID]
ZINC00845762 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.658
Molar Refractivity: 116.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 702.17
ACD/KOC (pH 5.5): 3793.05
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 697.72
ACD/KOC (pH 7.4): 3768.98
Polar Surface Area: 79 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 317.1±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  719.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-017  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  0.2411
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022276 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.857E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -14.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.964
      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)    :  -0.5427
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6109
 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):  6.52E-012 Pa (4.89E-014 mm Hg)
  Log Koa (Koawin est  ): 18.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6E+005 
       Octanol/air (Koa) model:  2.26E+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 =  61.1371 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.099 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    :  1.713E+004
      Log Koc:  4.234 

 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 = 2.981 (BCF = 956.7)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.35E+012  hours   (3.063E+011 days)
    Half-Life from Model Lake : 8.019E+013  hours   (3.341E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.0216          4.2          1000       
   Water     7.72            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  14.5            1.3e+004     0          
     Persistence Time: 2.86e+003 hr




                    

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