ChemSpider 2D Image | 1-(2,3-Dimethylphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione | C19H23N3S

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

  • Molecular FormulaC19H23N3S
  • Average mass325.471 Da
  • Monoisotopic mass325.161255 Da
  • ChemSpider ID657311

More details:

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

1-(2,3-Dimethylphenyl)-5-(2-phenylethyl)-1,3,5-triazinan-2-thion [German] [ACD/IUPAC Name]
1-(2,3-Dimethylphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione [ACD/IUPAC Name]
1-(2,3-Diméthylphényl)-5-(2-phényléthyl)-1,3,5-triazinane-2-thione [French] [ACD/IUPAC Name]
1,3,5-Triazine-2(1H)-thione, 1-(2,3-dimethylphenyl)tetrahydro-5-(2-phenylethyl)- [ACD/Index Name]
1-(2,3-dimethylphenyl)-5-(2-phenylethyl)-1,3,5-triazaperhydroine-2-thione
1-(2,3-Dimethyl-phenyl)-5-phenethyl-[1,3,5]triazinane-2-thione
667908-72-7 [RN]
AC1LFCVR
AGN-PC-0JVWIA
AKOS001688984
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-090/41740655 [DBID]
EU-0049000 [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: 463.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 234.4±31.5 °C
    Index of Refraction: 1.663
    Molar Refractivity: 100.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 286.22
    ACD/KOC (pH 5.5): 1975.38
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 296.61
    ACD/KOC (pH 7.4): 2047.10
    Polar Surface Area: 51 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 59.6±5.0 dyne/cm
    Molar Volume: 270.8±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-010  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  1.355
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.656E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -3.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8896
   Biowin2 (Non-Linear Model)     :   0.9157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9684  (months      )
   Biowin4 (Primary Survey Model) :   3.0949  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0325
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4313
 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):  6.16E-006 Pa (4.62E-008 mm Hg)
  Log Koa (Koawin est  ): 9.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.487 
       Octanol/air (Koa) model:  0.000311 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.0243 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 502.6682 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.320 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 3.642 (BCF = 4381)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      127.1  hours   (5.298 days)
    Half-Life from Model Lake :       1538  hours   (64.09 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.04  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00785         0.511        1000       
   Water     4.53            1.44e+003    1000       
   Soil      45.2            2.88e+003    1000       
   Sediment  50.3            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

    Click to predict properties on the Chemicalize site


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