ChemSpider 2D Image | 3-(Benzylsulfanyl)-6-methyl-1,2,4-triazin-5(2H)-one | C11H11N3OS

3-(Benzylsulfanyl)-6-methyl-1,2,4-triazin-5(2H)-one

  • Molecular FormulaC11H11N3OS
  • Average mass233.290 Da
  • Monoisotopic mass233.062286 Da
  • ChemSpider ID625393

More details:

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

1,2,4-Triazin-5(2H)-one, 6-methyl-3-[(phenylmethyl)thio]- [ACD/Index Name]
1,2,4-triazin-5(4H)-one, 6-methyl-3-[(phenylmethyl)thio]-
3-(Benzylsulfanyl)-6-methyl-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
3-(Benzylsulfanyl)-6-methyl-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
3-(Benzylsulfanyl)-6-méthyl-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
3-(benzylsulfanyl)-6-methyl-1,2,4-triazin-5(4H)-one
3-(Benzylthio)-6-methyl-1,2,4-triazin-5(2H)-one
3-(benzylthio)-6-methyl-1,2,4-triazin-5(4H)-one
3-(benzylthio)-6-methyl-1,2,4-triazin-5-ol
3-benzylsulfanyl-6-methyl-2H-1,2,4-triazin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02232744 [DBID]
BIM-0013237.P001 [DBID]
CBMicro_013364 [DBID]
ChemDiv2_003520 [DBID]
EU-0069757 [DBID]
SDCCGMLS-0064799.P001 [DBID]
ZINC00114758 [DBID]
ZINC05080485 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 360.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 171.6±25.9 °C
Index of Refraction: 1.662
Molar Refractivity: 65.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.29
ACD/KOC (pH 5.5): 128.99
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 2.39
ACD/KOC (pH 7.4): 49.08
Polar Surface Area: 79 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 177.7±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-010  (Modified Grain method)
    Subcooled liquid VP: 1.56E-008 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):  816.5
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4458.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.263E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -9.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7646
   Biowin2 (Non-Linear Model)     :   0.8168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0039
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4902
 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):  2.08E-006 Pa (1.56E-008 mm Hg)
  Log Koa (Koawin est  ): 11.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44 
       Octanol/air (Koa) model:  0.0266 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.68 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.3607 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.19E+004
      Log Koc:  4.622 

 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 = 0.701 (BCF = 5.021)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.002E+007  hours   (2.501E+006 days)
    Half-Life from Model Lake : 6.547E+008  hours   (2.728E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0116          3.32         1000       
   Water     26.9            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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