ChemSpider 2D Image | 2,4-Dichloro-6-(4-methoxyphenyl)-1,3,5-triazine | C10H7Cl2N3O

2,4-Dichloro-6-(4-methoxyphenyl)-1,3,5-triazine

  • Molecular FormulaC10H7Cl2N3O
  • Average mass256.088 Da
  • Monoisotopic mass254.996613 Da
  • ChemSpider ID9185755

More details:

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

1,3,5-Triazine, 2,4-dichloro-6-(4-methoxyphenyl)- [ACD/Index Name]
2,4-Dichlor-6-(4-methoxyphenyl)-1,3,5-triazin [German] [ACD/IUPAC Name]
2,4-Dichloro-6-(4-methoxyphenyl)-1,3,5-triazine [ACD/IUPAC Name]
2,4-Dichloro-6-(4-méthoxyphényl)-1,3,5-triazine [French] [ACD/IUPAC Name]
90723-86-7 [RN]
2,4-dichloro-6-(4-methoxyphenyl)[1,3,5]triazine
2,4-dichloro-6-(4-methoxy-phenyl)-[1,3,5]triazine
3,5-Dichlorobenzenesulfonamide [ACD/IUPAC Name]
Dichloro-6-(4-methoxyphenyl)-1,3,5-triazine
MFCD16618718

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 457.1±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 230.3±29.3 °C
    Index of Refraction: 1.591
    Molar Refractivity: 61.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.59
    ACD/KOC (pH 5.5): 747.54
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 72.59
    ACD/KOC (pH 7.4): 747.54
    Polar Surface Area: 48 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 182.3±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-006  (Modified Grain method)
    Subcooled liquid VP: 6.81E-005 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):  68.39
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.232E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -6.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4022
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9161  (months      )
   Biowin4 (Primary Survey Model) :   3.1672  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3079
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3300
 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):  0.00908 Pa (6.81E-005 mm Hg)
  Log Koa (Koawin est  ): 9.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00033 
       Octanol/air (Koa) model:  0.0017 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0118 
       Mackay model           :  0.0258 
       Octanol/air (Koa) model:  0.12 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9027 E-12 cm3/molecule-sec
      Half-Life =     1.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2065
      Log Koc:  3.315 

 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 = 1.239 (BCF = 17.32)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.113E+005  hours   (1.297E+004 days)
    Half-Life from Model Lake : 3.396E+006  hours   (1.415E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.0153          25.9         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.238           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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