ChemSpider 2D Image | 5-Ethyl-1-(1-phenylethyl)-1,3,5-triazinane-2-thione | C13H19N3S

5-Ethyl-1-(1-phenylethyl)-1,3,5-triazinane-2-thione

  • Molecular FormulaC13H19N3S
  • Average mass249.375 Da
  • Monoisotopic mass249.129974 Da
  • ChemSpider ID2952716

More details:

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

1,3,5-Triazine-2(1H)-thione, 5-ethyltetrahydro-1-(1-phenylethyl)- [ACD/Index Name]
5-Ethyl-1-(1-phenylethyl)-1,3,5-triazinan-2-thion [German] [ACD/IUPAC Name]
5-Ethyl-1-(1-phenylethyl)-1,3,5-triazinane-2-thione [ACD/IUPAC Name]
5-Éthyl-1-(1-phényléthyl)-1,3,5-triazinane-2-thione [French] [ACD/IUPAC Name]
5-Ethyl-1-(1-phenyl-ethyl)-[1,3,5]triazinane-2-thione
5-Ethyl-1-[(1S)-1-phenylethyl]-1,3,5-triazinane-2-thione [ACD/IUPAC Name]
685130-78-3 [RN]
AC1MWCDY
AGN-PC-0JVWHC
CCG-23599
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0082323 [DBID]
MLS000588173 [DBID]
SMR000220139 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 349.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±3.0 kJ/mol
    Flash Point: 165.3±30.7 °C
    Index of Refraction: 1.629
    Molar Refractivity: 75.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.40
    ACD/KOC (pH 5.5): 209.58
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.70
    ACD/KOC (pH 7.4): 214.61
    Polar Surface Area: 51 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 55.1±5.0 dyne/cm
    Molar Volume: 212.9±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-007  (Modified Grain method)
    Subcooled liquid VP: 8.35E-006 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):  601.2
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  763.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.910E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -3.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7618
   Biowin2 (Non-Linear Model)     :   0.8501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3611  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1331
   Biowin6 (MITI Non-Linear Model):   0.0561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4057
 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):  0.00111 Pa (8.35E-006 mm Hg)
  Log Koa (Koawin est  ): 6.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00269 
       Octanol/air (Koa) model:  1.72E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0887 
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  0.000137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 388.2520 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.835 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1408
      Log Koc:  3.149 

 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 = 1.650 (BCF = 44.67)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      237.5  hours   (9.895 days)
    Half-Life from Model Lake :       2723  hours   (113.5 days)

 Removal In Wastewater Treatment:
    Total removal:               6.34  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.00  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0322          0.661        1000       
   Water     19.2            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.49            8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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