ChemSpider 2D Image | MFCD02231635 | C25H29N5O4

MFCD02231635

  • Molecular FormulaC25H29N5O4
  • Average mass463.529 Da
  • Monoisotopic mass463.221954 Da
  • ChemSpider ID2393881

More details:






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

1H-Purine-2,6-dione, 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3,7-dihydro-3-methyl-8-[(2-phenylethyl)amino]- [ACD/Index Name]
7-[3-(4-Ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-[3-(4-Ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-[3-(4-Éthylphénoxy)-2-hydroxypropyl]-3-méthyl-8-[(2-phényléthyl)amino]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD02231635
335403-64-0 [RN]
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
7-[3-(4-Ethyl-phenoxy)-2-hydroxy-propyl]-3-methyl-8-phenethylamino-3,7-dihydro-purine-2,6-dione

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

BAS 02378915 [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: 1.647
    Molar Refractivity: 128.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 318.13
    ACD/KOC (pH 5.5): 2152.46
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 316.87
    ACD/KOC (pH 7.4): 2143.92
    Polar Surface Area: 109 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 352.9±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) =  4.06
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  787.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  347.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.69E-023  (Modified Grain method)
        Subcooled liquid VP: 1.27E-019 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):  0.419
           log Kow used: 4.06 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.33351 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.54E-022  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.916E-023 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.06  (KowWin est)
      Log Kaw used:  -19.645  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  23.705
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8212
       Biowin2 (Non-Linear Model)     :   0.6982
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0140  (months      )
       Biowin4 (Primary Survey Model) :   3.1450  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4072
       Biowin6 (MITI Non-Linear Model):   0.0005
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2622
     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):  1.69E-017 Pa (1.27E-019 mm Hg)
      Log Koa (Koawin est  ): 23.705
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.77E+011 
           Octanol/air (Koa) model:  1.24E+011 
       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 = 100.1047 E-12 cm3/molecule-sec
          Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.282 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    :  1255
          Log Koc:  3.099 
    
     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 = 1.774 (BCF = 59.49)
           log Kow used: 4.06 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.54E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.275E+018  hours   (9.481E+016 days)
        Half-Life from Model Lake : 2.482E+019  hours   (1.034E+018 days)
    
     Removal In Wastewater Treatment:
        Total removal:              32.88  percent
        Total biodegradation:        0.34  percent
        Total sludge adsorption:    32.54  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       0.029           2.56         1000       
       Water     10.4            1.44e+003    1000       
       Soil      85.9            2.88e+003    1000       
       Sediment  3.62            1.3e+004     0          
         Persistence Time: 2.25e+003 hr
    
    
    
    
                        

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