ChemSpider 2D Image | 6-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine | C18H16N6S2

6-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC18H16N6S2
  • Average mass380.490 Da
  • Monoisotopic mass380.087799 Da
  • ChemSpider ID1945782

More details:

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

1,3,5-Triazine-2,4-diamine, 6-[(2-benzothiazolylthio)methyl]-N2-(2-methylphenyl)- [ACD/Index Name]
6-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]-N-(2-methylphenyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-[(1,3-Benzothiazol-2-ylsulfanyl)méthyl]-N-(2-méthylphényl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]

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

MLS000394392 [DBID]
SMR000261806 [DBID]
ZINC03503929 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 640.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.3±34.3 °C
Index of Refraction: 1.760
Molar Refractivity: 107.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 410.74
ACD/KOC (pH 5.5): 2569.77
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 419.02
ACD/KOC (pH 7.4): 2621.62
Polar Surface Area: 143 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 91.2±5.0 dyne/cm
Molar Volume: 261.6±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-012  (Modified Grain method)
    Subcooled liquid VP: 3.52E-010 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):  0.1678
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.088E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -14.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1631
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7677  (months      )
   Biowin4 (Primary Survey Model) :   2.9560  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5669
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9404
 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):  4.69E-008 Pa (3.52E-010 mm Hg)
  Log Koa (Koawin est  ): 19.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.9 
       Octanol/air (Koa) model:  1.52E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.6962 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.777E+005
      Log Koc:  5.831 

 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 = 2.931 (BCF = 852.4)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.147E+013  hours   (8.945E+011 days)
    Half-Life from Model Lake : 2.342E+014  hours   (9.758E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       8.26e-007       1.1          1000       
   Water     5.63            1.44e+003    1000       
   Soil      71.6            2.88e+003    1000       
   Sediment  22.7            1.3e+004     0          
     Persistence Time: 3.67e+003 hr

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