ChemSpider 2D Image | MFCD02579093 | C22H25N5O5

MFCD02579093

  • Molecular FormulaC22H25N5O5
  • Average mass439.464 Da
  • Monoisotopic mass439.185577 Da
  • ChemSpider ID567761

More details:

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

1H-Purine-2,6-dione, 8-[(2-furanylmethyl)amino]-3,7-dihydro-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl- [ACD/Index Name]
8-[(2-Furylmethyl)amino]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(2-Furylmethyl)amino]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(2-Furylméthyl)amino]-7-[2-hydroxy-3-(2-méthylphénoxy)propyl]-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD02579093
333752-26-4 [RN]
8-((furan-2-ylmethyl)amino)-7-(2-hydroxy-3-(o-tolyloxy)propyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
8-((furan-2-ylmethyl)amino)-7-(2-hydroxy-3-(o-tolyloxy)propyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
8-(furan-2-ylmethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
8-[(Furan-2-ylmethyl)-amino]-7-(2-hydroxy-3-o-tolyloxy-propyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02999109 [DBID]
MLS000029116 [DBID]
SMR000011733 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 684.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.4±3.0 kJ/mol
    Flash Point: 367.8±34.3 °C
    Index of Refraction: 1.658
    Molar Refractivity: 116.5±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 62.79
    ACD/KOC (pH 5.5): 673.77
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 62.79
    ACD/KOC (pH 7.4): 673.81
    Polar Surface Area: 113 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 54.4±7.0 dyne/cm
    Molar Volume: 316.4±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-019  (Modified Grain method)
    Subcooled liquid VP: 1.72E-016 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):  16.87
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.696E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -19.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6499
   Biowin2 (Non-Linear Model)     :   0.2323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1200  (months      )
   Biowin4 (Primary Survey Model) :   3.2433  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3043
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4511
 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):  2.29E-014 Pa (1.72E-016 mm Hg)
  Log Koa (Koawin est  ): 21.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+008 
       Octanol/air (Koa) model:  2E+009 
   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 = 192.5039 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  247.1
      Log Koc:  2.393 

 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 = 0.464 (BCF = 2.914)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.784E+018  hours   (7.433E+016 days)
    Half-Life from Model Lake : 1.946E+019  hours   (8.109E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       4.97e-005       1.33         1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

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