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

ChemSpider 2D Image | 7-(2-Ethoxyethyl)-8-[(4-methoxybenzyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione | C18H23N5O4

7-(2-Ethoxyethyl)-8-[(4-methoxybenzyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC18H23N5O4
  • Average mass373.406 Da
  • Monoisotopic mass373.175018 Da
  • ChemSpider ID2408067

More details:






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

1H-Purine-2,6-dione, 7-(2-ethoxyethyl)-3,7-dihydro-8-[[(4-methoxyphenyl)methyl]amino]-3-methyl- [ACD/Index Name]
7-(2-Ethoxyethyl)-8-[(4-methoxybenzyl)amino]-3-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2-Ethoxyethyl)-8-[(4-methoxybenzyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2-Éthoxyéthyl)-8-[(4-méthoxybenzyl)amino]-3-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
674295-76-2 [RN]
7-(2-ethoxyethyl)-6-hydroxy-8-[(4-methoxybenzyl)amino]-3-methyl-3,7-dihydro-2H-purin-2-one
7-(2-ethoxyethyl)-8-[(4-methoxyphenyl)methylamino]-3-methylpurine-2,6-dione
7-(2-ethoxyethyl)-8-{[(4-methoxyphenyl)methyl]amino}-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

BAS 07401873 [DBID]
ZINC01863426 [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: 1.631
    Molar Refractivity: 98.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.67
    ACD/KOC (pH 5.5): 324.98
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 22.49
    ACD/KOC (pH 7.4): 322.39
    Polar Surface Area: 98 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 277.4±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) =  1.84
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  671.44  (Adapted Stein & Brown method)
        Melting Pt (deg C):  292.68  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.02E-015  (Modified Grain method)
        Subcooled liquid VP: 9.66E-013 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):  119.7
           log Kow used: 1.84 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  48.392 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.25E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.187E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.84  (KowWin est)
      Log Kaw used:  -16.292  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.132
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1206
       Biowin2 (Non-Linear Model)     :   0.0046
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1722  (months      )
       Biowin4 (Primary Survey Model) :   3.2680  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2331
       Biowin6 (MITI Non-Linear Model):   0.0014
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0708
     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):  1.29E-010 Pa (9.66E-013 mm Hg)
      Log Koa (Koawin est  ): 18.132
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.33E+004 
           Octanol/air (Koa) model:  3.33E+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 =  89.7223 E-12 cm3/molecule-sec
          Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.431 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    :  34.65
          Log Koc:  1.540 
    
     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 = 0.717 (BCF = 5.214)
           log Kow used: 1.84 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.25E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.051E+014  hours   (3.771E+013 days)
        Half-Life from Model Lake : 9.874E+015  hours   (4.114E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.12  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.03  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       1.94e-005       2.86         1000       
       Water     26.8            1.44e+003    1000       
       Soil      73.2            2.88e+003    1000       
       Sediment  0.0889          1.3e+004     0          
         Persistence Time: 1.75e+003 hr
    
    
    
    
                        

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