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

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

  • Molecular FormulaC17H20N4S
  • Average mass312.432 Da
  • Monoisotopic mass312.140869 Da
  • ChemSpider ID810302

More details:

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

1-(2-Ethylphenyl)-5-(3-pyridinylmethyl)-1,3,5-triazinan-2-thion [German] [ACD/IUPAC Name]
1-(2-Ethylphenyl)-5-(3-pyridinylmethyl)-1,3,5-triazinane-2-thione [ACD/IUPAC Name]
1-(2-Éthylphényl)-5-(3-pyridinylméthyl)-1,3,5-triazinane-2-thione [French] [ACD/IUPAC Name]
1,3,5-Triazine-2(1H)-thione, 1-(2-ethylphenyl)tetrahydro-5-(3-pyridinylmethyl)- [ACD/Index Name]
1-(2-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
799824-02-5 [RN]
MFCD03682561

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 450.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.3±31.5 °C
    Index of Refraction: 1.679
    Molar Refractivity: 93.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 11.18
    ACD/KOC (pH 5.5): 188.45
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.80
    ACD/KOC (pH 7.4): 215.78
    Polar Surface Area: 63 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 67.2±5.0 dyne/cm
    Molar Volume: 247.9±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) =  3.77

 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):  8.09E-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):  1275
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  276.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.609E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -6.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5038
   Biowin2 (Non-Linear Model)     :   0.1171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9107  (months      )
   Biowin4 (Primary Survey Model) :   3.2271  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2148
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3777
 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  ): 10.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  0.00354 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 479.8203 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.050 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    :  7154
      Log Koc:  3.855 

 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 = 2.202 (BCF = 159.3)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  9.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.036E+005  hours   (4316 days)
    Half-Life from Model Lake :  1.13E+006  hours   (4.709E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.0149          0.535        1000       
   Water     13.7            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  2.33            1.3e+004     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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