ChemSpider 2D Image | 1-(2,3-Dimethylphenyl)-5-(3-pyridinylmethyl)-1,3,5-triazinane-2-thione | C17H20N4S

1-(2,3-Dimethylphenyl)-5-(3-pyridinylmethyl)-1,3,5-triazinane-2-thione

  • Molecular FormulaC17H20N4S
  • Average mass312.432 Da
  • Monoisotopic mass312.140869 Da
  • ChemSpider ID826738

More details:

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

1-(2,3-Dimethylphenyl)-5-(3-pyridinylmethyl)-1,3,5-triazinan-2-thion [German] [ACD/IUPAC Name]
1-(2,3-Dimethylphenyl)-5-(3-pyridinylmethyl)-1,3,5-triazinane-2-thione [ACD/IUPAC Name]
1-(2,3-Diméthylphényl)-5-(3-pyridinylméthyl)-1,3,5-triazinane-2-thione [French] [ACD/IUPAC Name]
1,3,5-Triazine-2(1H)-thione, 1-(2,3-dimethylphenyl)tetrahydro-5-(3-pyridinylmethyl)- [ACD/Index Name]
1-(2,3-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
1-(2,3-Dimethyl-phenyl)-5-pyridin-3-ylmethyl-[1,3,5]triazinane-2-thione
799795-11-2 [RN]
MFCD03677221

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

MLS000589750 [DBID]
SMR000219573 [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: 466.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.7±31.5 °C
    Index of Refraction: 1.680
    Molar Refractivity: 93.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 13.95
    ACD/KOC (pH 5.5): 219.38
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.35
    ACD/KOC (pH 7.4): 257.00
    Polar Surface Area: 63 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 67.0±5.0 dyne/cm
    Molar Volume: 247.4±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-010  (Modified Grain method)
    Subcooled liquid VP: 6.6E-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):  1141
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  284.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.918E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -6.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5585
   Biowin2 (Non-Linear Model)     :   0.1910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8358  (months      )
   Biowin4 (Primary Survey Model) :   3.1586  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0848
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8245
 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):  8.8E-006 Pa (6.6E-008 mm Hg)
  Log Koa (Koawin est  ): 10.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  0.00489 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.281 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 499.5215 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.417 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6122
      Log Koc:  3.787 

 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 = 2.245 (BCF = 176)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.245E+005  hours   (5189 days)
    Half-Life from Model Lake : 1.359E+006  hours   (5.661E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.0142          0.514        1000       
   Water     13.6            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  2.68            1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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