ChemSpider 2D Image | MFCD07437858 | C19H24N4O4S2

MFCD07437858

  • Molecular FormulaC19H24N4O4S2
  • Average mass436.548 Da
  • Monoisotopic mass436.123901 Da
  • ChemSpider ID16273310

  • Double-bond stereo - Double-bond stereo

More details:

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

256-325-5 [EINECS]
4,6(1H,5H)-Pyrimidinedione, 5-(3-(1,3-diethylhexahydro-4,6-dioxo-2-thioxo-5-pyrimidinyl)-2-propenylidene)-1,3-diethyldihydro-2-thioxo-
4,6(1H,5H)-Pyrimidinedione, 5,5'-[(1E)-1-propen-1-yl-3-ylidene]bis[1,3-diethyldihydro-2-thioxo- [ACD/Index Name]
47623-98-3 [RN]
5,5'-[(1E)-1-Propen-1-yl-3-yliden]bis(1,3-diethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidindion) [German] [ACD/IUPAC Name]
5,5'-[(1E)-1-Propen-1-yl-3-ylidene]bis(1,3-diethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione) [ACD/IUPAC Name]
5,5'-[(1E)-1-Propén-1-yl-3-ylidène]bis(1,3-diéthyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione) [French] [ACD/IUPAC Name]
5-[3-(1,3-Diethylhexahydro-4,6-dioxo-2-thioxo-5-pyrimidinyl)-2-propen-1-ylidene]-1,3-diethyldihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione
Bis(1,3-Diethylthiobarbituric Acid)Trimethine Oxonol
DISBAC2(3), Voltage Sensitive Probe
More...

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

1232950 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 545.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.4±32.9 °C
Index of Refraction: 1.659
Molar Refractivity: 115.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -1.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 74.0±5.0 dyne/cm
Molar Volume: 314.0±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  774.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-019  (Modified Grain method)
    Subcooled liquid VP: 1.65E-015 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):  8.332
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.075703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.923E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -16.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3803
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0176  (months      )
   Biowin4 (Primary Survey Model) :   4.0396  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1502
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8309
 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):  2.2E-013 Pa (1.65E-015 mm Hg)
  Log Koa (Koawin est  ): 19.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+007 
       Octanol/air (Koa) model:  1.06E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.3530 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.279 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4080
      Log Koc:  3.611 

 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 = 1.407 (BCF = 25.55)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.946E+015  hours   (1.644E+014 days)
    Half-Life from Model Lake : 4.305E+016  hours   (1.794E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.00253         1.72         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.175           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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