ChemSpider 2D Image | 3-(4-Fluorobenzyl)-2-thioxo-1,2,3,7-tetrahydro-6H-purin-6-one | C12H9FN4OS

3-(4-Fluorobenzyl)-2-thioxo-1,2,3,7-tetrahydro-6H-purin-6-one

  • Molecular FormulaC12H9FN4OS
  • Average mass276.289 Da
  • Monoisotopic mass276.048096 Da
  • ChemSpider ID8554169

More details:






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

3-(4-Fluorbenzyl)-2-thioxo-1,2,3,7-tetrahydro-6H-purin-6-on [German] [ACD/IUPAC Name]
3-(4-Fluorobenzyl)-2-thioxo-1,2,3,7-tetrahydro-6H-purin-6-one [ACD/IUPAC Name]
3-(4-Fluorobenzyl)-2-thioxo-1,2,3,7-tétrahydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 3-[(4-fluorophenyl)methyl]-1,2,3,7-tetrahydro-2-thioxo- [ACD/Index Name]
2-Thioxanthine, TX2
ZS0

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.736
Molar Refractivity: 69.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.74
ACD/KOC (pH 5.5): 71.55
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.42
ACD/KOC (pH 7.4): 63.37
Polar Surface Area: 93 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 90.7±5.0 dyne/cm
Molar Volume: 174.0±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-012  (Modified Grain method)
    Subcooled liquid VP: 3.03E-010 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):  59.68
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.944E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -10.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2263
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0732  (months      )
   Biowin4 (Primary Survey Model) :   3.8734  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1462
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7842
 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):  4.04E-008 Pa (3.03E-010 mm Hg)
  Log Koa (Koawin est  ): 13.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  74.3 
       Octanol/air (Koa) model:  13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.9272 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.810 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    :  20.95
      Log Koc:  1.321 

 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 = 1.509 (BCF = 32.29)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.846E+009  hours   (1.186E+008 days)
    Half-Life from Model Lake : 3.104E+010  hours   (1.293E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.00793         3.62         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 2.48e+003 hr




                    

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