ChemSpider 2D Image | 3-(2-Methoxyethyl)-2-thioxo-1,2,3,7-tetrahydro-6H-purin-6-one | C8H10N4O2S

3-(2-Methoxyethyl)-2-thioxo-1,2,3,7-tetrahydro-6H-purin-6-one

  • Molecular FormulaC8H10N4O2S
  • Average mass226.256 Da
  • Monoisotopic mass226.052444 Da
  • ChemSpider ID7991722

More details:






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

3-(2-Methoxyethyl)-2-thioxo-1,2,3,7-tetrahydro-6H-purin-6-on [German] [ACD/IUPAC Name]
3-(2-Methoxyethyl)-2-thioxo-1,2,3,7-tetrahydro-6H-purin-6-one [ACD/IUPAC Name]
3-(2-Méthoxyéthyl)-2-thioxo-1,2,3,7-tétrahydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 1,2,3,7-tetrahydro-3-(2-methoxyethyl)-2-thioxo- [ACD/Index Name]
2-Thioxanthine, TX5
PVW

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 56.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.43
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.61
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.69
Polar Surface Area: 102 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 89.2±5.0 dyne/cm
Molar Volume: 148.5±5.0 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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-011  (Modified Grain method)
    Subcooled liquid VP: 4.69E-009 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):  8266
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3146.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.160E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -11.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7128
   Biowin2 (Non-Linear Model)     :   0.8518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9224  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4012
   Biowin6 (MITI Non-Linear Model):   0.2070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6799
 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):  6.25E-007 Pa (4.69E-009 mm Hg)
  Log Koa (Koawin est  ): 12.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8 
       Octanol/air (Koa) model:  0.522 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.5045 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.564E+010  hours   (6.518E+008 days)
    Half-Life from Model Lake : 1.706E+011  hours   (7.11E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000215        2.63         1000       
   Water     43.4            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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