ChemSpider 2D Image | methitural | C12H20N2O2S2

methitural

  • Molecular FormulaC12H20N2O2S2
  • Average mass288.429 Da
  • Monoisotopic mass288.096619 Da
  • ChemSpider ID2297317

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methitural [INN]
211-985-3 [EINECS]
4,6(1H,5H)-Pyrimidinedione, dihydro-5-(1-methylbutyl)-5-[2-(methylthio)ethyl]-2-thioxo- [ACD/Index Name]
467-43-6 [RN]
5-(1-Methylbutyl)-5-[2-(methylthio)ethyl]-2-thiobarbituric Acid
5-(2-Methylthioethyl)-5-(1-methylbutyl)-2-thiobarbituric Acid
5-(2-Methylthioethyl)-5-(2-pentyl)-2-thiobarbituric Acid
5-[2-(Methylsulfanyl)ethyl]-5-(2-pentanyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
5-[2-(Methylsulfanyl)ethyl]-5-(2-pentanyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
5-[2-(Méthylsulfanyl)éthyl]-5-(2-pentanyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Sch 3132 [DBID]
C07558 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2225 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 467436; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2240 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 467436; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.572
Molar Refractivity: 78.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 141.01
ACD/KOC (pH 5.5): 1189.70
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 37.04
ACD/KOC (pH 7.4): 312.47
Polar Surface Area: 116 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 237.8±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.62E-012  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  42.41
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.714E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -8.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8466
   Biowin2 (Non-Linear Model)     :   0.9291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2412  (months      )
   Biowin4 (Primary Survey Model) :   3.6890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3232
   Biowin6 (MITI Non-Linear Model):   0.1242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9345
 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):  2.12E-007 Pa (1.59E-009 mm Hg)
  Log Koa (Koawin est  ): 11.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  0.0809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4046 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.3
      Log Koc:  2.412 

 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 = 1.580 (BCF = 38.03)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.469E+007  hours   (6.12E+005 days)
    Half-Life from Model Lake : 1.602E+008  hours   (6.676E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.0913          6.51         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.31            1.3e+004     0          
     Persistence Time: 1.94e+003 hr




                    

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