ChemSpider 2D Image | 5-Benzyl-1-phenyl-1,3,5-triazinane-2-thione | C16H17N3S

5-Benzyl-1-phenyl-1,3,5-triazinane-2-thione

  • Molecular FormulaC16H17N3S
  • Average mass283.391 Da
  • Monoisotopic mass283.114319 Da
  • ChemSpider ID659850

More details:

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

1,3,5-Triazine-2(1H)-thione, tetrahydro-1-phenyl-5-(phenylmethyl)- [ACD/Index Name]
5-Benzyl-1-phenyl-1,3,5-triazinan-2-thion [German] [ACD/IUPAC Name]
5-Benzyl-1-phenyl-1,3,5-triazinane-2-thione [ACD/IUPAC Name]
5-Benzyl-1-phényl-1,3,5-triazinane-2-thione [French] [ACD/IUPAC Name]
332389-29-4 [RN]
5-Benzyl-1-phenyl-[1,3,5]triazinane-2-thione
769144-05-0 [RN]
AC1LFIW6
AGN-PC-0JVXYC
CCG-13688
More...

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

BAS 01550365 [DBID]
BIM-0017707.P001 [DBID]
CBMicro_017766 [DBID]
EU-0082321 [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: 402.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 197.5±31.5 °C
    Index of Refraction: 1.703
    Molar Refractivity: 86.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 18.02
    ACD/KOC (pH 5.5): 275.54
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 18.06
    ACD/KOC (pH 7.4): 276.15
    Polar Surface Area: 51 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 66.1±5.0 dyne/cm
    Molar Volume: 223.0±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-009  (Modified Grain method)
    Subcooled liquid VP: 3.44E-007 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):  34.85
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.473E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -3.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8737
   Biowin2 (Non-Linear Model)     :   0.9548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0232
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5719
 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):  4.59E-005 Pa (3.44E-007 mm Hg)
  Log Koa (Koawin est  ): 7.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0654 
       Octanol/air (Koa) model:  2.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.703 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  0.00176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 450.6494 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.089 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2239
      Log Koc:  3.350 

 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 = 2.592 (BCF = 390.8)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      190.9  hours   (7.954 days)
    Half-Life from Model Lake :       2224  hours   (92.65 days)

 Removal In Wastewater Treatment:
    Total removal:              44.31  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.72  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0241          0.57         1000       
   Water     15.8            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  7.14            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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