ChemSpider 2D Image | 7-[2-(1,3-Benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(1-piperidinyl)-3,7-dihydro-1H-purine-2,6-dione | C21H24N6O3S

7-[2-(1,3-Benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(1-piperidinyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC21H24N6O3S
  • Average mass440.519 Da
  • Monoisotopic mass440.163055 Da
  • ChemSpider ID580757

More details:

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

1H-Purine-2,6-dione, 7-[2-(2-benzoxazolylthio)ethyl]-3,7-dihydro-1,3-dimethyl-8-(1-piperidinyl)- [ACD/Index Name]
7-[2-(1,3-Benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(1-piperidinyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-[2-(1,3-Benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(1-piperidinyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-[2-(1,3-Benzoxazol-2-ylsulfanyl)éthyl]-1,3-diméthyl-8-(1-pipéridinyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-(2-(benzo[d]oxazol-2-ylthio)ethyl)-1,3-dimethyl-8-(piperidin-1-yl)-1H-purine-2,6(3H,7H)-dione
7-(2-(benzo[d]oxazol-2-ylthio)ethyl)-1,3-dimethyl-8-(piperidin-1-yl)-3,7-dihydro-1h-purine-2,6-dione
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(piperidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(piperidin-1-yl)-3,7-dihydro-1H-purine-2,6-dione
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-1,3-dimethyl-8-(1-piperidinyl)-3,7-dihydro-1H-purine-2,6-dione
More...

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

MLS000039596 [DBID]
MLS000101170 [DBID]
SMR000015953 [DBID]
ZINC02355476 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 660.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.2±3.0 kJ/mol
    Flash Point: 353.1±34.3 °C
    Index of Refraction: 1.743
    Molar Refractivity: 119.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 238.81
    ACD/KOC (pH 5.5): 1752.61
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 239.05
    ACD/KOC (pH 7.4): 1754.41
    Polar Surface Area: 113 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 64.0±7.0 dyne/cm
    Molar Volume: 294.2±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-016  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  0.1698
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.428E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -17.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3326
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9709  (months      )
   Biowin4 (Primary Survey Model) :   2.9242  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4521
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3277
 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):  2.83E-011 Pa (2.12E-013 mm Hg)
  Log Koa (Koawin est  ): 21.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+005 
       Octanol/air (Koa) model:  1.39E+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 = 131.8553 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.973 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    :  1.821E+004
      Log Koc:  4.260 

 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 = 2.909 (BCF = 811.4)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.796E+015  hours   (2.415E+014 days)
    Half-Life from Model Lake : 6.323E+016  hours   (2.635E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       8.83e-006       1.95         1000       
   Water     7.2             1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 3.21e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement