ChemSpider 2D Image | 4-[(E)-(2,6-Dichlorobenzylidene)amino]-N,N-diethylbenzenesulfonamide | C17H18Cl2N2O2S

4-[(E)-(2,6-Dichlorobenzylidene)amino]-N,N-diethylbenzenesulfonamide

  • Molecular FormulaC17H18Cl2N2O2S
  • Average mass385.308 Da
  • Monoisotopic mass384.046600 Da
  • ChemSpider ID3880994

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-(2,6-Dichlorbenzyliden)amino]-N,N-diethylbenzolsulfonamid [German] [ACD/IUPAC Name]
4-[(E)-(2,6-Dichlorobenzylidene)amino]-N,N-diethylbenzenesulfonamide [ACD/IUPAC Name]
4-[(E)-(2,6-Dichlorobenzylidène)amino]-N,N-diéthylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-[(E)-[(2,6-dichlorophenyl)methylidene]amino]-N,N-diethylbenzene-1-sulfonamide
4-[(E)-[(2,6-dichlorophenyl)methylidene]amino]-N,N-diethylbenzenesulfonamide
4-{[(E)-(2,6-Dichlorophenyl)methylene]amino}-N,N-diethylbenzenesulfonamide
Benzenesulfonamide, 4-[[(1E)-(2,6-dichlorophenyl)methylene]amino]-N,N-diethyl- [ACD/Index Name]
({4-[(1E)-2-(2,6-dichlorophenyl)-1-azavinyl]phenyl}sulfonyl)diethylamine
(E)-4-((2,6-dichlorobenzylidene)amino)-N,N-diethylbenzenesulfonamide
315673-38-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04575783 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 520.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 268.9±32.9 °C
    Index of Refraction: 1.586
    Molar Refractivity: 101.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2478.06
    ACD/KOC (pH 5.5): 9356.05
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2478.22
    ACD/KOC (pH 7.4): 9356.65
    Polar Surface Area: 58 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 44.3±7.0 dyne/cm
    Molar Volume: 301.9±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.5137
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.559E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -5.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1993
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9345  (months      )
   Biowin4 (Primary Survey Model) :   2.9611  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2744
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7105
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 10.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  0.00565 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  0.311 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2654 E-12 cm3/molecule-sec
      Half-Life =     0.503 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.421E+005
      Log Koc:  5.534 

 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 = 2.786 (BCF = 610.6)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.193E+004  hours   (1330 days)
    Half-Life from Model Lake : 3.484E+005  hours   (1.452E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.147           12.1         1000       
   Water     9.85            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 2.25e+003 hr

    Click to predict properties on the Chemicalize site


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