ChemSpider 2D Image | 2,4-Bis[(E)-2-(4-chlorophenyl)vinyl]-6-methyl-1,3,5-triazine | C20H15Cl2N3

2,4-Bis[(E)-2-(4-chlorophenyl)vinyl]-6-methyl-1,3,5-triazine

  • Molecular FormulaC20H15Cl2N3
  • Average mass368.259 Da
  • Monoisotopic mass367.064301 Da
  • ChemSpider ID17226436

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3,5-Triazine, 2,4-bis[(E)-2-(4-chlorophenyl)ethenyl]-6-methyl- [ACD/Index Name]
2,4-Bis[(E)-2-(4-chlorophenyl)vinyl]-6-methyl-1,3,5-triazine [ACD/IUPAC Name]
2,4-Bis[(E)-2-(4-chlorophényl)vinyl]-6-méthyl-1,3,5-triazine [French] [ACD/IUPAC Name]
2,4-Bis[(E)-2-(4-chlorphenyl)vinyl]-6-methyl-1,3,5-triazin [German] [ACD/IUPAC Name]
1,3,5-TRIAZINE, 2,4-BIS[(1E)-2-(4-CHLOROPHENYL)ETHENYL]-6-METHYL-
918664-35-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 595.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 341.5±18.5 °C
Index of Refraction: 1.729
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5197.29
ACD/KOC (pH 5.5): 15897.44
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5198.05
ACD/KOC (pH 7.4): 15899.75
Polar Surface Area: 39 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 275.7±3.0 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) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-009  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.009141
       log Kow used: 6.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.489E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  -7.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2716
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6514  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8597  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1223
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4760
 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):  1.68E-005 Pa (1.26E-007 mm Hg)
  Log Koa (Koawin est  ): 14.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.866 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.6776 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 130.8776 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.110 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.981 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    50.399998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.546 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.971E+006
      Log Koc:  6.295 

 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 = 4.138 (BCF = 1.373e+004)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.911E+006  hours   (1.213E+005 days)
    Half-Life from Model Lake : 3.175E+007  hours   (1.323E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  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       0.00175         0.732        1000       
   Water     0.839           4.32e+003    1000       
   Soil      47.6            8.64e+003    1000       
   Sediment  51.6            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

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