ChemSpider 2D Image | 5-Benzyl-1,3-diphenyl-1,3,5-triazinane-2-thione | C22H21N3S

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

  • Molecular FormulaC22H21N3S
  • Average mass359.487 Da
  • Monoisotopic mass359.145630 Da
  • ChemSpider ID1499434

More details:

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

1,3,5-Triazine-2(1H)-thione, tetrahydro-1,3-diphenyl-5-(phenylmethyl)- [ACD/Index Name]
5-Benzyl-1,3-diphenyl-1,3,5-triazinan-2-thion [German] [ACD/IUPAC Name]
5-Benzyl-1,3-diphenyl-1,3,5-triazinane-2-thione [ACD/IUPAC Name]
5-Benzyl-1,3-diphényl-1,3,5-triazinane-2-thione [French] [ACD/IUPAC Name]
1,3-diphenyl-5-benzyl-1,3,5-triazaperhydroine-2-thione
5-Benzyl-1,3-diphenyl-[1,3,5]triazinane-2-thione

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

Density: 1.3±0.1 g/cm3
Boiling Point: 544.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.8±30.1 °C
Index of Refraction: 1.724
Molar Refractivity: 111.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 377.64
ACD/KOC (pH 5.5): 2426.10
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 381.80
ACD/KOC (pH 7.4): 2452.81
Polar Surface Area: 42 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 68.4±5.0 dyne/cm
Molar Volume: 280.9±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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-011  (Modified Grain method)
    Subcooled liquid VP: 6.89E-009 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):  0.1231
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026804 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.975E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -2.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9656
   Biowin2 (Non-Linear Model)     :   0.9775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1618  (months      )
   Biowin4 (Primary Survey Model) :   3.2612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2085
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8309
 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):  9.19E-007 Pa (6.89E-009 mm Hg)
  Log Koa (Koawin est  ): 9.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27 
       Octanol/air (Koa) model:  0.000933 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.0695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 436.2495 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.653 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.636E+004
      Log Koc:  4.936 

 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 = 4.396 (BCF = 2.49e+004)
       log Kow used: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      43.36  hours   (1.806 days)
    Half-Life from Model Lake :        632  hours   (26.33 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00635         0.588        1000       
   Water     1.81            1.44e+003    1000       
   Soil      32.3            2.88e+003    1000       
   Sediment  65.8            1.3e+004     0          
     Persistence Time: 4.38e+003 hr

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