ChemSpider 2D Image | 5-(4-Biphenylylhydrazono)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione | C16H12N4O2S

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

  • Molecular FormulaC16H12N4O2S
  • Average mass324.357 Da
  • Monoisotopic mass324.068085 Da
  • ChemSpider ID4538630

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

4,5,6(1H)-Pyrimidinetrione, dihydro-2-thioxo-, 5-(2-[1,1'-biphenyl]-4-ylhydrazone) [ACD/Index Name]
5-(4-Biphenylylhydrazono)-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
5-(4-Biphenylylhydrazono)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
5-(4-Biphénylylhydrazono)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-(Biphenyl-4-ylhydrazono)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
2-thioxodihydro-4,5,6(1H)-pyrimidinetrione 5-([1,1'-biphenyl]-4-ylhydrazone)
300821-96-9 [RN]
5-(Biphenyl-4-yl-hydrazono)-2-thioxo-dihydro-pyrimidine-4,6-dione
5-[(4-phenylphenyl)hydrazinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
5-[2-(biphenyl-4-yl)hydrazinylidene]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/36284015 [DBID]
ZINC00063781 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.724
    Molar Refractivity: 89.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.25
    ACD/LogD (pH 7.4): -0.98
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 115 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 58.5±7.0 dyne/cm
    Molar Volume: 226.7±7.0 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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-015  (Modified Grain method)
    Subcooled liquid VP: 2.23E-012 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):  42.56
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.838E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -11.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1415
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7955  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0744
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9404
 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):  2.97E-010 Pa (2.23E-012 mm Hg)
  Log Koa (Koawin est  ): 14.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+004 
       Octanol/air (Koa) model:  33.3 
   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 =  44.8621 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1102
      Log Koc:  3.042 

 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 = 1.389 (BCF = 24.48)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.14E+010  hours   (4.75E+008 days)
    Half-Life from Model Lake : 1.244E+011  hours   (5.182E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.142           5.72         1000       
   Water     18.1            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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