ChemSpider 2D Image | 4-Chloro-N-(2-phenylethyl)benzenesulfonamide | C14H14ClNO2S

4-Chloro-N-(2-phenylethyl)benzenesulfonamide

  • Molecular FormulaC14H14ClNO2S
  • Average mass295.784 Da
  • Monoisotopic mass295.043365 Da
  • ChemSpider ID631032

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

4-Chlor-N-(2-phenylethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-chloro-N-(2-phenylethyl)benzene-1-sulfonamide
4-Chloro-N-(2-phenylethyl)benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-(2-phényléthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-chloro-N-(2-phenylethyl)- [ACD/Index Name]
[(4-chlorophenyl)sulfonyl](2-phenylethyl)amine
133276-82-1 [RN]
4-chloro-N-phenethylbenzenesulfonamide
4-Chloro-N-phenethyl-benzenesulfonamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1797561/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00127332 [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: 445.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 223.0±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 78.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 383.95
    ACD/KOC (pH 5.5): 2462.78
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 383.89
    ACD/KOC (pH 7.4): 2462.39
    Polar Surface Area: 55 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 229.2±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-007  (Modified Grain method)
    Subcooled liquid VP: 3.3E-006 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):  9.36
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.946E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -5.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6071
   Biowin2 (Non-Linear Model)     :   0.3035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1920  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0940
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3027
 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):  0.00044 Pa (3.3E-006 mm Hg)
  Log Koa (Koawin est  ): 9.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00682 
       Octanol/air (Koa) model:  0.000391 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.198 
       Mackay model           :  0.353 
       Octanol/air (Koa) model:  0.0303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9712 E-12 cm3/molecule-sec
      Half-Life =     0.630 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.666E+004
      Log Koc:  4.426 

 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 = 2.133 (BCF = 135.9)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.368E+004  hours   (570.1 days)
    Half-Life from Model Lake : 1.494E+005  hours   (6226 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.272           15.1         1000       
   Water     14.5            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  1.61            8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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