ChemSpider 2D Image | [(5,6-Diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid | C17H13N3O2S

[(5,6-Diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid

  • Molecular FormulaC17H13N3O2S
  • Average mass323.369 Da
  • Monoisotopic mass323.072845 Da
  • ChemSpider ID2052312

More details:

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

[(5,6-Diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid [ACD/IUPAC Name]
[(5,6-Diphenyl-1,2,4-triazin-3-yl)sulfanyl]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)thio]- [ACD/Index Name]
Acide [(5,6-diphényl-1,2,4-triazin-3-yl)sulfanyl]acétique [French] [ACD/IUPAC Name]
(5,6-Diphenyl-[1,2,4]triazin-3-ylsulfanyl)-acetic acid
(5,6-DIPHENYL-[1,2,4]TRIAZIN-3-YLSULFANYL)ACETIC ACID
2-((5,6-diphenyl-1,2,4-triazin-3-yl)thio)acetic acid
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic Acid
2-[(diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
95633-33-3 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 555.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 289.6±30.7 °C
    Index of Refraction: 1.700
    Molar Refractivity: 88.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.34
    ACD/LogD (pH 7.4): -0.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 101 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 82.0±5.0 dyne/cm
    Molar Volume: 229.0±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-012  (Modified Grain method)
    Subcooled liquid VP: 1.22E-009 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):  83.67
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.178E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -11.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9225
   Biowin2 (Non-Linear Model)     :   0.9345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8932  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7765  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0629
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5309
 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):  1.63E-007 Pa (1.22E-009 mm Hg)
  Log Koa (Koawin est  ): 14.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.4 
       Octanol/air (Koa) model:  70.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9588 E-12 cm3/molecule-sec
      Half-Life =     0.766 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.245E+004
      Log Koc:  4.095 

 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: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.781E+010  hours   (7.423E+008 days)
    Half-Life from Model Lake : 1.943E+011  hours   (8.098E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.0012          18.4         1000       
   Water     17.3            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.215           3.24e+003    0          
     Persistence Time: 769 hr

    Click to predict properties on the Chemicalize site


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