ChemSpider 2D Image | Thiobutabarbital | C10H16N2O2S

Thiobutabarbital

  • Molecular FormulaC10H16N2O2S
  • Average mass228.311 Da
  • Monoisotopic mass228.093246 Da
  • ChemSpider ID2297366

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

2095-57-0 [RN]
218-260-0 [EINECS]
2N0251U7JH
4,6(1H,5H)-Pyrimidinedione, 5-ethyldihydro-5-(1-methylpropyl)-2-thioxo- [ACD/Index Name]
5-(butan-2-yl)-5-ethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
5-Ethyl-5-(1-methylpropyl)-2-thiobarbituric Acid
5-Ethyldihydro-5-(1-methylpropyl)-2-thioxo-4,6(1H,5H)-pyrimidinedione
5-sec-Butyl-5-ethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
5-sec-Butyl-5-ethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
5-sec-Butyl-5-éthyl-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

BRN 0199128 [DBID]
NSC 27685 [DBID]
NSC 32372 [DBID]
NSC27685 [DBID]
NSC32372 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1790 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 2095570; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Maurer, H.H., Identification and differentiation of barbiturates, other sedative-hypnotics and their metabolites in urine integrated in a general screening procedure using computerized gas chromatography-mass spectrometry, J. Chromatogr., 530, 1990, 307-326.) 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: 1.550
Molar Refractivity: 60.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.53
ACD/KOC (pH 5.5): 463.62
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 15.25
ACD/KOC (pH 7.4): 188.37
Polar Surface Area: 90 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 191.2±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-009  (Modified Grain method)
    MP  (exp database):  169 deg C
    Subcooled liquid VP: 4.37E-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):  286.4
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.489E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -6.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8752
   Biowin2 (Non-Linear Model)     :   0.9685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3741  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7758  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4032
   Biowin6 (MITI Non-Linear Model):   0.2540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9865
 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):  5.83E-006 Pa (4.37E-008 mm Hg)
  Log Koa (Koawin est  ): 9.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.515 
       Octanol/air (Koa) model:  0.000301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.0235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5994 E-12 cm3/molecule-sec
      Half-Life =     0.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.17
      Log Koc:  1.615 

 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 = 1.135 (BCF = 13.66)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.851E+005  hours   (7712 days)
    Half-Life from Model Lake : 2.019E+006  hours   (8.413E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.172           10           1000       
   Water     20              900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

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