ChemSpider 2D Image | [(5-Phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate | C11H8N3O2S

[(5-Phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate

  • Molecular FormulaC11H8N3O2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5305893

  • Charge - Charge

More details:

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

[(5-Phenyl-1,2,4-triazin-3-yl)sulfanyl]acetat [German] [ACD/IUPAC Name]
[(5-Phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate [ACD/IUPAC Name]
[(5-Phényl-1,2,4-triazin-3-yl)sulfanyl]acétate [French] [ACD/IUPAC Name]
Acetic acid, 2-[(5-phenyl-1,2,4-triazin-3-yl)thio]-, ion(1-) [ACD/Index Name]

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

ZINC00157453 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-009  (Modified Grain method)
    Subcooled liquid VP: 3.76E-007 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):  7353
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14214 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Triazines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.987E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -10.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8306
   Biowin2 (Non-Linear Model)     :   0.8743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0393  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8814  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2564
   Biowin6 (MITI Non-Linear Model):   0.0888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6944
 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):  5.01E-005 Pa (3.76E-007 mm Hg)
  Log Koa (Koawin est  ): 11.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0598 
       Octanol/air (Koa) model:  0.0918 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.684 
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  0.88 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0513 E-12 cm3/molecule-sec
      Half-Life =     0.968 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.755 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  322.8
      Log Koc:  2.509 

 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: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.197E+009  hours   (4.988E+007 days)
    Half-Life from Model Lake : 1.306E+010  hours   (5.442E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.86e-005       23.2         1000       
   Water     34              360          1000       
   Soil      66              720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 614 hr

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