ChemSpider 2D Image | THIOBARBITAL | C8H12N2O2S

THIOBARBITAL

  • Molecular FormulaC8H12N2O2S
  • Average mass200.258 Da
  • Monoisotopic mass200.061951 Da
  • ChemSpider ID580885

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

201-020-4 [EINECS]
4,6(1H,5H)-Pyrimidinedione, 5,5-diethyldihydro-2-thioxo- [ACD/Index Name]
5,5-diethyl-2-thiobarbituric acid
5,5-Diethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
5,5-Diethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
5,5-Diéthyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
5,5-Diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
5,5-Diethyldihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione
77-32-7 [RN]
H4FNF051KS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_001415 [DBID]
GO 1066 [DBID]
NSC 408124 [DBID]
NSC408124 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.569
Molar Refractivity: 51.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.39
ACD/KOC (pH 5.5): 171.99
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 3.82
ACD/KOC (pH 7.4): 69.88
Polar Surface Area: 90 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 157.8±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) =  1.47
    Log Kow (Exper. database match) =  1.50
       Exper. Ref:  Wong,O & McKeown,RH (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-009  (Modified Grain method)
    MP  (exp database):  180 deg C
    Subcooled liquid VP: 1.12E-007 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):  2284
       log Kow used: 1.50 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  637.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.138E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (exp database)
  Log Kaw used:  -6.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8886
   Biowin2 (Non-Linear Model)     :   0.9786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8162  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5369
   Biowin6 (MITI Non-Linear Model):   0.4534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7411
 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):  1.49E-005 Pa (1.12E-007 mm Hg)
  Log Koa (Koawin est  ): 8.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.879 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  0.00557 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6198 E-12 cm3/molecule-sec
      Half-Life =     0.574 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.34
      Log Koc:  1.125 

 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 = 0.455 (BCF = 2.851)
       log Kow used: 1.50 (expkow database)

 Volatilization from Water:
    Henry LC:  2.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.057E+005  hours   (1.274E+004 days)
    Half-Life from Model Lake : 3.335E+006  hours   (1.39E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.148           13.8         1000       
   Water     34.3            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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