ChemSpider 2D Image | tiazuril | C17H14ClN3O2S

tiazuril

  • Molecular FormulaC17H14ClN3O2S
  • Average mass359.830 Da
  • Monoisotopic mass359.049530 Da
  • ChemSpider ID64513

More details:

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

1,2,4-Triazine-3,5(2H,4H)-dione, 2-[4-[(4-chlorophenyl)thio]-3,5-dimethylphenyl]- [ACD/Index Name]
14LS8QHX0U
2-[4-[(4-Chlorophenyl)thio]-3,5-dimethylphenyl]-1,2,4-triazine-3,5(2H,4H)-dione
2-{4-[(4-Chlorophenyl)sulfanyl]-3,5-dimethylphenyl}-1,2,4-triazine-3,5(2H,4H)-dione [ACD/IUPAC Name]
2-{4-[(4-Chlorophényl)sulfanyl]-3,5-diméthylphényl}-1,2,4-triazine-3,5(2H,4H)-dione [French] [ACD/IUPAC Name]
2-{4-[(4-Chlorphenyl)sulfanyl]-3,5-dimethylphenyl}-1,2,4-triazin-3,5(2H,4H)-dion [German] [ACD/IUPAC Name]
35319-70-1 [RN]
tiazuril [INN]
tiazuril [French] [INN]
tiazurilo [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3355 [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: 1.677
Molar Refractivity: 97.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 405.58
ACD/KOC (pH 5.5): 2485.27
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 49.20
ACD/KOC (pH 7.4): 301.50
Polar Surface Area: 87 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 257.6±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-014  (Modified Grain method)
    Subcooled liquid VP: 2.65E-011 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):  0.7777
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.537E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -8.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5032
   Biowin2 (Non-Linear Model)     :   0.0492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0477  (months      )
   Biowin4 (Primary Survey Model) :   3.0262  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2075
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8429
 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):  3.53E-009 Pa (2.65E-011 mm Hg)
  Log Koa (Koawin est  ): 13.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  849 
       Octanol/air (Koa) model:  3.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3682 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.199 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    :  1.561E+004
      Log Koc:  4.193 

 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 = 2.764 (BCF = 580.6)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.144E+007  hours   (8.933E+005 days)
    Half-Life from Model Lake : 2.339E+008  hours   (9.746E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.0837          4.4          1000       
   Water     10.9            1.44e+003    1000       
   Soil      78.3            2.88e+003    1000       
   Sediment  10.8            1.3e+004     0          
     Persistence Time: 2.01e+003 hr

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