ChemSpider 2D Image | 2-{3,5-Dichloro-4-[(S)-(4-chlorophenyl)(2-pyrimidinylsulfanyl)methyl]phenyl}-1,2,4-triazine-3,5(2H,4H)-dione | C20H12Cl3N5O2S

2-{3,5-Dichloro-4-[(S)-(4-chlorophenyl)(2-pyrimidinylsulfanyl)methyl]phenyl}-1,2,4-triazine-3,5(2H,4H)-dione

  • Molecular FormulaC20H12Cl3N5O2S
  • Average mass492.766 Da
  • Monoisotopic mass490.977722 Da
  • ChemSpider ID13095629
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1,2,4-Triazine-3,5(2H,4H)-dione, 2-[3,5-dichloro-4-[(S)-(4-chlorophenyl)(2-pyrimidinylthio)methyl]phenyl]- [ACD/Index Name]
2-{3,5-Dichlor-4-[(S)-(4-chlorphenyl)(2-pyrimidinylsulfanyl)methyl]phenyl}-1,2,4-triazin-3,5(2H,4H)-dion [German] [ACD/IUPAC Name]
2-{3,5-Dichloro-4-[(S)-(4-chlorophenyl)(2-pyrimidinylsulfanyl)methyl]phenyl}-1,2,4-triazine-3,5(2H,4H)-dione [ACD/IUPAC Name]
2-{3,5-Dichloro-4-[(S)-(4-chlorophényl)(2-pyrimidinylsulfanyl)méthyl]phényl}-1,2,4-triazine-3,5(2H,4H)-dione [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.742
Molar Refractivity: 124.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1317.65
ACD/KOC (pH 5.5): 5446.91
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 76.36
ACD/KOC (pH 7.4): 315.64
Polar Surface Area: 113 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 64.0±7.0 dyne/cm
Molar Volume: 306.9±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  730.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-017  (Modified Grain method)
    Subcooled liquid VP: 2.48E-014 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):  0.06012
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.251E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -12.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0343
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4904  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6408  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6587
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1571
 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):  3.31E-012 Pa (2.48E-014 mm Hg)
  Log Koa (Koawin est  ): 17.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E+005 
       Octanol/air (Koa) model:  2.54E+004 
   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 =  28.1144 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.565 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    :  1.204E+005
      Log Koc:  5.080 

 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 = 3.017 (BCF = 1039)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.123E+010  hours   (3.385E+009 days)
    Half-Life from Model Lake : 8.861E+011  hours   (3.692E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.0451          9.13         1000       
   Water     4.26            4.32e+003    1000       
   Soil      81.6            8.64e+003    1000       
   Sediment  14.1            3.89e+004    0          
     Persistence Time: 6.29e+003 hr




                    

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