ChemSpider 2D Image | thiotetrabarbital | C12H20N2O2S

thiotetrabarbital

  • Molecular FormulaC12H20N2O2S
  • Average mass256.364 Da
  • Monoisotopic mass256.124542 Da
  • ChemSpider ID2340756

More details:






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

1P93TO196Z
365
4,6(1H,5H)-Pyrimidinedione, 5-ethyl-5-(1-ethylbutyl)dihydro-2-thioxo- [ACD/Index Name]
467-38-9 [RN]
5-Ethyl-5-(1-ethylbutyl)-2-thiobarbituric acid
5-Ethyl-5-(3-hexanyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
5-Ethyl-5-(3-hexanyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
5-Éthyl-5-(3-hexanyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
thiotetrabarbital [INN]
thiotétrabarbital [French] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.540
Molar Refractivity: 70.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 158.53
ACD/KOC (pH 5.5): 1298.68
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 56.09
ACD/KOC (pH 7.4): 459.52
Polar Surface Area: 90 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 223.9±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  29.12
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.088E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -6.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8619
   Biowin2 (Non-Linear Model)     :   0.9538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4186
   Biowin6 (MITI Non-Linear Model):   0.2635
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 9.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  0.00167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3017 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.7
      Log Koc:  2.167 

 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 = 1.892 (BCF = 77.91)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.113E+005  hours   (4639 days)
    Half-Life from Model Lake : 1.215E+006  hours   (5.061E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.215           8.47         1000       
   Water     15.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.848           8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

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