ChemSpider 2D Image | W-18 | C19H20ClN3O4S

W-18

  • Molecular FormulaC19H20ClN3O4S
  • Average mass421.898 Da
  • Monoisotopic mass421.086304 Da
  • ChemSpider ID10544260
  • Double-bond stereo - Double-bond stereo


More details:






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

04WOYJF7QH
1-(4-Nitrophenylethyl)piperidylidene-2-(4-chlorophenyl)sulfonamide
4-Chlor-N-{(2E)-1-[2-(4-nitrophenyl)ethyl]-2-piperidinyliden}benzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N-{(2E)-1-[2-(4-nitrophenyl)ethyl]-2-piperidinylidene}benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-{(2E)-1-[2-(4-nitrophényl)éthyl]-2-pipéridinylidène}benzènesulfonamide [French] [ACD/IUPAC Name]
93101-02-1 [RN]
Benzenesulfonamide, 4-chloro-N-[(2E)-1-[2-(4-nitrophenyl)ethyl]-2-piperidinylidene]- [ACD/Index Name]
4-Chloro-N-(1-(4-nitrophenethyl)piperidin-2-ylidene)benzenesulfonamide
4-CHLORO-N-[(2E)-1-[2-(4-NITROPHENYL)ETHYL]PIPERIDIN-2-YLIDENE]BENZENE-1-SULFONAMIDE
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 601.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.5±34.3 °C
Index of Refraction: 1.642
Molar Refractivity: 109.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 235.97
ACD/KOC (pH 5.5): 1738.17
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 235.97
ACD/KOC (pH 7.4): 1738.18
Polar Surface Area: 104 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 303.3±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-009 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):  0.2855
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0046063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.100E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -8.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1139
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8158  (months      )
   Biowin4 (Primary Survey Model) :   2.8968  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5861
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1195
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 12.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  1.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.6548 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.554E+005
      Log Koc:  5.817 

 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 = 2.460 (BCF = 288.1)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.777E+007  hours   (1.157E+006 days)
    Half-Life from Model Lake :  3.03E+008  hours   (1.262E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.0437          2.74         1000       
   Water     11.2            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  4.28            1.3e+004     0          
     Persistence Time: 2.05e+003 hr




                    

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