ChemSpider 2D Image | 3,5-Bis(methylsulfanyl)-1,2,4-triazine | C5H7N3S2

3,5-Bis(methylsulfanyl)-1,2,4-triazine

  • Molecular FormulaC5H7N3S2
  • Average mass173.259 Da
  • Monoisotopic mass173.008133 Da
  • ChemSpider ID4915378

More details:

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

1,2,4-Triazine, 3,5-bis(methylthio)- [ACD/Index Name]
3,5-Bis(methylsulfanyl)-1,2,4-triazin [German] [ACD/IUPAC Name]
3,5-Bis(methylsulfanyl)-1,2,4-triazine [ACD/IUPAC Name]
3,5-Bis(méthylsulfanyl)-1,2,4-triazine [French] [ACD/IUPAC Name]
3,5-bis(methylthio)-1,2,4-triazine
3,5-dimethylthio-1,2,4-triazine
5102-66-9 [RN]
MFCD00708127

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

ZINC01792401 [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: 354.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 168.0±25.7 °C
Index of Refraction: 1.621
Molar Refractivity: 45.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.77
ACD/KOC (pH 5.5): 89.95
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.77
ACD/KOC (pH 7.4): 89.97
Polar Surface Area: 89 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 69.8±5.0 dyne/cm
Molar Volume: 129.2±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000143  (Modified Grain method)
    Subcooled liquid VP: 0.000807 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):  6667
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32156 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.890E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -4.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6651
   Biowin2 (Non-Linear Model)     :   0.6338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8163  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5978  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2058
   Biowin6 (MITI Non-Linear Model):   0.0897
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5815
 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):  0.108 Pa (0.000807 mm Hg)
  Log Koa (Koawin est  ): 5.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E-005 
       Octanol/air (Koa) model:  5.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00101 
       Mackay model           :  0.00223 
       Octanol/air (Koa) model:  4.05E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3562 E-12 cm3/molecule-sec
      Half-Life =     1.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286.8
      Log Koc:  2.458 

 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 = 0.156 (BCF = 1.432)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        505  hours   (21.04 days)
    Half-Life from Model Lake :       5620  hours   (234.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.76            30.7         1000       
   Water     41.7            360          1000       
   Soil      55.4            720          1000       
   Sediment  0.0856          3.24e+003    0          
     Persistence Time: 377 hr

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