ChemSpider 2D Image | 6-[Propyl(4-vinylbenzyl)amino]-1,3,5-triazine-2,4(1H,3H)-dithione | C15H18N4S2

6-[Propyl(4-vinylbenzyl)amino]-1,3,5-triazine-2,4(1H,3H)-dithione

  • Molecular FormulaC15H18N4S2
  • Average mass318.460 Da
  • Monoisotopic mass318.097290 Da
  • ChemSpider ID2300379

More details:

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

1,3,5-Triazine-2,4(1H,3H)-dithione, 6-[[(4-ethenylphenyl)methyl]propylamino]- [ACD/Index Name]
6-[Propyl(4-vinylbenzyl)amino]-1,3,5-triazin-2,4(1H,3H)-dithion [German] [ACD/IUPAC Name]
6-[Propyl(4-vinylbenzyl)amino]-1,3,5-triazine-2,4(1H,3H)-dithione [ACD/IUPAC Name]
6-[Propyl(4-vinylbenzyl)amino]-1,3,5-triazine-2,4(1H,3H)-dithione [French] [ACD/IUPAC Name]
1,3,5-Triazine-2,4(1H,3H)-dithione, 6-(((4-ethenylphenyl)methyl)propylamino)-
1,3,5-TRIAZINE-2,4(1H,3H)-DITHIONE,6-[[(4-VINYLPHENYL)METHYL]PROPYLAMINO]-
6-(4-vinylbenzyl-n-propyl)amino-1,3,5-triazine-2,4-dithiol
88373-30-2 [RN]
Vbatdt

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

Density: 1.2±0.1 g/cm3
Boiling Point: 437.1±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.1±29.6 °C
Index of Refraction: 1.650
Molar Refractivity: 94.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 14.30
ACD/KOC (pH 5.5): 187.81
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.13
Polar Surface Area: 104 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 257.6±7.0 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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-013  (Modified Grain method)
    Subcooled liquid VP: 5.62E-011 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):  1.694
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.587E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -8.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0162
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7991  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1130
   Biowin6 (MITI Non-Linear Model):   0.0272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9369
 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):  7.49E-009 Pa (5.62E-011 mm Hg)
  Log Koa (Koawin est  ): 12.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  400 
       Octanol/air (Koa) model:  1.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.5414 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2023
      Log Koc:  3.306 

 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 = 2.683 (BCF = 481.7)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.564E+006  hours   (3.568E+005 days)
    Half-Life from Model Lake : 9.343E+007  hours   (3.893E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.0374          0.976        1000       
   Water     15.5            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  9.02            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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