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ChemSpider 2D Image | 2-Thiothymine | C5H6N2OS

2-Thiothymine

  • Molecular FormulaC5H6N2OS
  • Average mass142.179 Da
  • Monoisotopic mass142.020081 Da
  • ChemSpider ID628889

More details:






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

2-Thiothymine
4(1H)-Pyrimidinone, 2,3-dihydro-5-methyl-2-thioxo- [ACD/Index Name]
4-Hydroxy-2-mercapto-5-methylpyrimidine
5-Methyl-2-sulfanylpyrimidin-4-ol
5-Methyl-2-thiouracil
5-Methyl-2-thioxo-2,3-dihydro-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
5-Methyl-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone [ACD/IUPAC Name]
5-Méthyl-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
5-Methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
636-26-0 [RN]
More...

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

AC-907/25004441 [DBID]
AI3-26055 [DBID]
AIDS081834 [DBID]
AIDS-081834 [DBID]
CCRIS 4693 [DBID]
CCRIS 6069 [DBID]
NSC 9377 [DBID]
NSC314272 [DBID]
NSC9377 [DBID]
ZINC00121937 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-04888]
      white crystalline powder OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable but may be heat or light sensitive. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-04888]
      20/21/36/37/39 Novochemy [NC-04888]
      22 Alfa Aesar L11983
      36 Alfa Aesar L11983
      GHS07; GHS09 Novochemy [NC-04888]
      H302 Alfa Aesar L11983
      H332; H403 Novochemy [NC-04888]
      HARMFUL Alfa Aesar L11983
      P264-P270-P301+P312-P330-P501a Alfa Aesar L11983
      P332+P313; P305+P351+P338 Novochemy [NC-04888]
      R52/53 Novochemy [NC-04888]
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L11983
      Warning Novochemy [NC-04888]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar L11983
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 37.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.66
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.85
Polar Surface Area: 73 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 103.9±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) =  -0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-006  (Modified Grain method)
    Subcooled liquid VP: 2.97E-005 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):  4072
       log Kow used: -0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.397E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.01  (KowWin est)
  Log Kaw used:  -7.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1002
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7766  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0535  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5490
   Biowin6 (MITI Non-Linear Model):   0.5599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4528
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00396 Pa (2.97E-005 mm Hg)
  Log Koa (Koawin est  ): 7.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000758 
       Octanol/air (Koa) model:  9.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0266 
       Mackay model           :  0.0571 
       Octanol/air (Koa) model:  0.000727 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.8850 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.477 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.611
      Log Koc:  0.820 

 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: -0.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+006  hours   (4.51E+004 days)
    Half-Life from Model Lake : 1.181E+007  hours   (4.92E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0149          2.63         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 567 hr




                    

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