ChemSpider 2D Image | N-Benzyl-4-ethoxybenzenesulfonamide | C15H17NO3S

N-Benzyl-4-ethoxybenzenesulfonamide

  • Molecular FormulaC15H17NO3S
  • Average mass291.365 Da
  • Monoisotopic mass291.092926 Da
  • ChemSpider ID689451

More details:

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

Benzenesulfonamide, 4-ethoxy-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-4-ethoxybenzenesulfonamide [ACD/IUPAC Name]
N-Benzyl-4-ethoxy-benzenesulfonamide
N-Benzyl-4-éthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-Benzyl-4-ethoxybenzolsulfonamid [German] [ACD/IUPAC Name]
122134-57-0 [RN]
AC1LG3SW
CHEMBL3184818
MFCD02227516
MolPort-000-626-891
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/14559162 [DBID]
BAS 02081666 [DBID]
ZINC00287414 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 452.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 227.5±31.5 °C
    Index of Refraction: 1.574
    Molar Refractivity: 79.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 207.45
    ACD/KOC (pH 5.5): 1585.09
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 207.44
    ACD/KOC (pH 7.4): 1585.03
    Polar Surface Area: 64 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 241.2±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-007  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  30.08
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.275E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -6.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8688
   Biowin2 (Non-Linear Model)     :   0.9488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5192  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1086
   Biowin6 (MITI Non-Linear Model):   0.0408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3125
 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):  0.000333 Pa (2.5E-006 mm Hg)
  Log Koa (Koawin est  ): 9.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.009 
       Octanol/air (Koa) model:  0.00135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.245 
       Mackay model           :  0.419 
       Octanol/air (Koa) model:  0.0972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3022 E-12 cm3/molecule-sec
      Half-Life =     0.440 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.332 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.172E+004
      Log Koc:  4.069 

 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 = 1.699 (BCF = 50.04)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.7E+005  hours   (7082 days)
    Half-Life from Model Lake : 1.854E+006  hours   (7.726E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.0529          10.6         1000       
   Water     13.3            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.396           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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