ChemSpider 2D Image | 7-[3-(1,3-Benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione | C20H22N6O4S

7-[3-(1,3-Benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC20H22N6O4S
  • Average mass442.491 Da
  • Monoisotopic mass442.142334 Da
  • ChemSpider ID11123875

More details:

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

1H-Purine-2,6-dione, 7-[3-(2-benzoxazolylthio)propyl]-3,7-dihydro-3-methyl-8-(4-morpholinyl)- [ACD/Index Name]
7-[3-(1,3-Benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-(4-morpholinyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-[3-(1,3-Benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-[3-(1,3-Benzoxazol-2-ylsulfanyl)propyl]-3-méthyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-(3-(benzo[d]oxazol-2-ylthio)propyl)-3-methyl-8-morpholino-1H-purine-2,6(3H,7H)-dione
7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-(morpholin-4-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.761
Molar Refractivity: 115.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.43
ACD/KOC (pH 5.5): 280.21
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.37
ACD/KOC (pH 7.4): 279.28
Polar Surface Area: 131 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 69.2±7.0 dyne/cm
Molar Volume: 279.4±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  763.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-019  (Modified Grain method)
    Subcooled liquid VP: 3.23E-015 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):  2.959
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.893E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -19.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0157
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9578  (months      )
   Biowin4 (Primary Survey Model) :   2.9116  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4272
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3594
 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):  4.31E-013 Pa (3.23E-015 mm Hg)
  Log Koa (Koawin est  ): 22.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E+006 
       Octanol/air (Koa) model:  1.17E+010 
   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 = 181.9226 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.706 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    :  1441
      Log Koc:  3.159 

 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 = 1.779 (BCF = 60.12)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+018  hours   (6.03E+016 days)
    Half-Life from Model Lake : 1.579E+019  hours   (6.578E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       3.33e-006       1.41         1000       
   Water     9.86            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.421           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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