ChemSpider 2D Image | 4-{[(E)-(2-Chlorobenzylidene)amino]methyl}benzenesulfonamide | C14H13ClN2O2S

4-{[(E)-(2-Chlorobenzylidene)amino]methyl}benzenesulfonamide

  • Molecular FormulaC14H13ClN2O2S
  • Average mass308.783 Da
  • Monoisotopic mass308.038635 Da
  • ChemSpider ID2847211

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{[(E)-(2-Chlorbenzyliden)amino]methyl}benzolsulfonamid [German] [ACD/IUPAC Name]
4-{[(E)-(2-Chlorobenzylidene)amino]methyl}benzenesulfonamide [ACD/IUPAC Name]
4-{[(E)-(2-Chlorobenzylidène)amino]méthyl}benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[[[(1E)-(2-chlorophenyl)methylene]amino]methyl]- [ACD/Index Name]
4-[(2E)-3-(2-chlorophenyl)-2-azaprop-2-enyl]benzenesulfonamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL489179/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 497.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.4±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 81.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.94
ACD/KOC (pH 5.5): 578.88
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.24
ACD/KOC (pH 7.4): 582.31
Polar Surface Area: 81 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 232.1±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-008  (Modified Grain method)
    Subcooled liquid VP: 7.62E-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):  91.67
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.643E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -7.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4181
   Biowin2 (Non-Linear Model)     :   0.0326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2369  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2000
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3039
 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):  0.000102 Pa (7.62E-007 mm Hg)
  Log Koa (Koawin est  ): 9.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0295 
       Octanol/air (Koa) model:  0.000879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.516 
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  0.0657 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5605 E-12 cm3/molecule-sec
      Half-Life =     1.924 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.609 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.706E+004
      Log Koc:  4.756 

 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 = 1.171 (BCF = 14.84)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.591E+005  hours   (2.33E+004 days)
    Half-Life from Model Lake :   6.1E+006  hours   (2.542E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.0352          46.2         1000       
   Water     16.9            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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