ChemSpider 2D Image | 3-{[2-(4-Fluorophenyl)-2-oxoethyl]sulfanyl}-6-methyl-1,2,4-triazin-5(2H)-one | C12H10FN3O2S

3-{[2-(4-Fluorophenyl)-2-oxoethyl]sulfanyl}-6-methyl-1,2,4-triazin-5(2H)-one

  • Molecular FormulaC12H10FN3O2S
  • Average mass279.290 Da
  • Monoisotopic mass279.047760 Da
  • ChemSpider ID1290959

More details:

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

1,2,4-Triazin-5(2H)-one, 3-[[2-(4-fluorophenyl)-2-oxoethyl]thio]-6-methyl- [ACD/Index Name]
3-{[2-(4-Fluorophenyl)-2-oxoethyl]sulfanyl}-6-methyl-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
3-{[2-(4-Fluorophényl)-2-oxoéthyl]sulfanyl}-6-méthyl-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
3-{[2-(4-Fluorphenyl)-2-oxoethyl]sulfanyl}-6-methyl-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
1-(4-fluorophenyl)-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-2H-1,2,4-triazin-5-one
307325-64-0 [RN]
AC1LV09L
AKOS003618180
MAJCJQSQCJCGKM-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/13516301 [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: 423.6±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 210.0±30.4 °C
    Index of Refraction: 1.654
    Molar Refractivity: 71.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.64
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.09
    ACD/KOC (pH 5.5): 94.47
    ACD/LogD (pH 7.4): 0.53
    ACD/BCF (pH 7.4): 1.08
    ACD/KOC (pH 7.4): 24.91
    Polar Surface Area: 96 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 194.1±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-011  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  1676
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.179E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -11.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1886
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1526  (months      )
   Biowin4 (Primary Survey Model) :   3.4360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0991
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0089
 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):  3.25E-007 Pa (2.44E-009 mm Hg)
  Log Koa (Koawin est  ): 13.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22 
       Octanol/air (Koa) model:  2.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.9208 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.17E+004
      Log Koc:  4.068 

 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 = -0.652 (BCF = 0.2227)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.397E+010  hours   (1.416E+009 days)
    Half-Life from Model Lake : 3.706E+011  hours   (1.544E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000165        3.52         1000       
   Water     41.2            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

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