ChemSpider 2D Image | 6-(4-Methoxybenzyl)-3-(methylsulfanyl)-1,2,4-triazin-5(2H)-one | C12H13N3O2S

6-(4-Methoxybenzyl)-3-(methylsulfanyl)-1,2,4-triazin-5(2H)-one

  • Molecular FormulaC12H13N3O2S
  • Average mass263.315 Da
  • Monoisotopic mass263.072845 Da
  • ChemSpider ID616865

More details:

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

1,2,4-triazin-5(2H)-one, 6-[(4-methoxyphenyl)methyl]-3-(methylthio)-
1,2,4-Triazin-5(4H)-one, 6-[(4-methoxyphenyl)methyl]-3-(methylthio)- [ACD/Index Name]
6-(4-Methoxybenzyl)-3-(methylsulfanyl)-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
6-(4-Methoxybenzyl)-3-(methylsulfanyl)-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
6-(4-Méthoxybenzyl)-3-(méthylsulfanyl)-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
6-(4-methoxybenzyl)-3-(methylthio)-2,5-dihydro-1,2,4-triazin-5-one
1,2,4-Triazin-5(2H)-one,6-[(4-methoxyphenyl)methyl]-3-(methylthio)-
118740-03-7 [RN]
6-(4-methoxybenzyl)-3-(methylthio)-1,2,4-triazin-5(4H)-one
6-(4-Methoxy-benzyl)-3-methylsulfanyl-[1,2,4]triazin-5-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2910/0122665 [DBID]
EU-0086804 [DBID]
MLS000521550 [DBID]
SMR000131958 [DBID]
ZINC00094817 [DBID]
ZINC05126599 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 71.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.19
ACD/KOC (pH 5.5): 254.18
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 7.24
ACD/KOC (pH 7.4): 113.61
Polar Surface Area: 88 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 199.5±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-011  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  475.2
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2367.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.874E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -10.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8088
   Biowin2 (Non-Linear Model)     :   0.8904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1020
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3514
 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):  5.2E-007 Pa (3.9E-009 mm Hg)
  Log Koa (Koawin est  ): 12.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.77 
       Octanol/air (Koa) model:  0.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.4317 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.125E+004
      Log Koc:  4.495 

 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 = 0.763 (BCF = 5.795)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.076E+009  hours   (4.483E+007 days)
    Half-Life from Model Lake : 1.174E+010  hours   (4.891E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.00295         2.66         1000       
   Water     25.1            900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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