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Search term: MF = 'C_{19}H_{13}Cl_{2}NO_{3}S'
ChemSpider 2D Image | 4-{(E)-[(4-Chlorophenyl)imino]methyl}phenyl 4-chlorobenzenesulfonate | C19H13Cl2NO3S

4-{(E)-[(4-Chlorophenyl)imino]methyl}phenyl 4-chlorobenzenesulfonate

  • Molecular FormulaC19H13Cl2NO3S
  • Average mass406.282 Da
  • Monoisotopic mass404.999329 Da
  • ChemSpider ID3805516

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(E)-[(4-Chlorophenyl)imino]methyl}phenyl 4-chlorobenzenesulfonate [ACD/IUPAC Name]
4-{(E)-[(4-Chlorphenyl)imino]methyl}phenyl-4-chlorbenzolsulfonat [German] [ACD/IUPAC Name]
4-Chlorobenzènesulfonate de 4-{(E)-[(4-chlorophényl)imino]méthyl}phényle [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 4-chloro-, 4-[(E)-[(4-chlorophenyl)imino]methyl]phenyl ester [ACD/Index Name]
MFCD00169535 [MDL number]
331460-61-8 [RN]
4-(((4-CHLOROPHENYL)IMINO)METHYL)PHENYL 4-CHLOROBENZENESULFONATE
4-[(1E)-[(4-chlorophenyl)imino]methyl]phenyl 4-chlorobenzene-1-sulfonate
4-{[(4-Chlorophenyl)imino]methyl}phenyl 4-chlorobenzenesulfonate [ACD/IUPAC Name]
4-CHLORO-BENZENESULFONIC ACID 4-((4-CHLORO-PHENYLIMINO)-METHYL)-PHENYL ESTER
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 565.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 295.5±30.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 105.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 5.39
    ACD/BCF (pH 5.5): 7321.88
    ACD/KOC (pH 5.5): 20317.66
    ACD/LogD (pH 7.4): 5.39
    ACD/BCF (pH 7.4): 7322.68
    ACD/KOC (pH 7.4): 20319.89
    Polar Surface Area: 64 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 303.0±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-011  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.06544
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0069027 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.883E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -6.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1893
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8881  (months      )
   Biowin4 (Primary Survey Model) :   2.9309  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3954
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0805
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 12.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  0.528 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6153 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.126E+006
      Log Koc:  6.328 

 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 = 3.476 (BCF = 2990)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.947E+005  hours   (1.645E+004 days)
    Half-Life from Model Lake : 4.306E+006  hours   (1.794E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.0829          8.67         1000       
   Water     5.37            1.44e+003    1000       
   Soil      55.2            2.88e+003    1000       
   Sediment  39.4            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

    Click to predict properties on the Chemicalize site


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