ChemSpider 2D Image | 5-(Anilinomethylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione | C11H9N3O2S

5-(Anilinomethylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

  • Molecular FormulaC11H9N3O2S
  • Average mass247.273 Da
  • Monoisotopic mass247.041550 Da
  • ChemSpider ID4526263

More details:






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

4,6(1H,5H)-Pyrimidinedione, dihydro-5-[(phenylamino)methylene]-2-thioxo- [ACD/Index Name]
5-(Anilinomethylen)-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
5-(Anilinomethylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
5-(Anilinométhylène)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-(Anilinomethylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
(5Z)-6-hydroxy-5-[(phenylamino)methylidene]-2-sulfanylpyrimidin-4(5H)-one
5-((phenylamino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
5-(Anilinomethylene)-2-thiobarbituric acid
5-(anilinomethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
5-[(phenylamino)methylene]-2-thioxo-1,3-dihydropyrimidine-4,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0657/0030537 [DBID]
ZINC00539448 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.706
Molar Refractivity: 65.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.19
ACD/LogD (pH 7.4): -2.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 76.3±5.0 dyne/cm
Molar Volume: 169.2±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-012  (Modified Grain method)
    Subcooled liquid VP: 9.13E-010 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):  5664
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3285.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -11.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9445
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4314  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7984  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1193
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9100
 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):  1.22E-007 Pa (9.13E-010 mm Hg)
  Log Koa (Koawin est  ): 12.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.6 
       Octanol/air (Koa) model:  0.959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0451 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.138 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  21.93
      Log Koc:  1.341 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.676E+010  hours   (1.115E+009 days)
    Half-Life from Model Lake :  2.92E+011  hours   (1.217E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000713        4.16         1000       
   Water     43              900          1000       
   Soil      56.9            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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