ChemSpider 2D Image | 9-(2-oxolanyl)-3H-purine-6-thione | C9H10N4OS

9-(2-oxolanyl)-3H-purine-6-thione

  • Molecular FormulaC9H10N4OS
  • Average mass222.267 Da
  • Monoisotopic mass222.057526 Da
  • ChemSpider ID2272333

More details:

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

42204-09-1 [RN]
6H-Purine-6-thione, 3,9-dihydro-9-(tetrahydro-2-furanyl)- [ACD/Index Name]
6-mercapto-9-(tetrahydro-2-furyl)purine
9-(2-oxolanyl)-3H-purine-6-thione
9-(Tetrahydro-2-furanyl)-3,9-dihydro-6H-purin-6-thion [German] [ACD/IUPAC Name]
9-(Tetrahydro-2-furanyl)-3,9-dihydro-6H-purine-6-thione [ACD/IUPAC Name]
9-(Tétrahydro-2-furanyl)-3,9-dihydro-6H-purine-6-thione [French] [ACD/IUPAC Name]
9-(Tetrahydrofuran-2-yl)-9H-purine-6-thiol
6H-Purine-6-thione, 1, 9-dihydro-9- (tetrahydro-2-furanyl)-
6H-Purine-6-thione, 1,9-dihydro-9-(tetrahydro-2-furanyl)-
More...

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

AIDS026045 [DBID]
AIDS-026045 [DBID]
AX 56 [DBID]
NCI60_004038 [DBID]
NSC 45153 [DBID]
NSC45153 [DBID]
SK 25533 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 515.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 265.7±32.9 °C
Index of Refraction: 1.834
Molar Refractivity: 58.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.24
ACD/KOC (pH 5.5): 61.93
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.26
ACD/KOC (pH 7.4): 62.38
Polar Surface Area: 84 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 67.7±7.0 dyne/cm
Molar Volume: 132.1±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-010  (Modified Grain method)
    Subcooled liquid VP: 1.5E-008 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):  1125
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.458E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -10.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0606
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0130
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0756
 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):  2E-006 Pa (1.5E-008 mm Hg)
  Log Koa (Koawin est  ): 12.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5 
       Octanol/air (Koa) model:  0.293 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.0763 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.629 (BCF = 4.252)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.935E+008  hours   (3.306E+007 days)
    Half-Life from Model Lake : 8.657E+009  hours   (3.607E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.00099         2.42         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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