ChemSpider 2D Image | N-Benzyl-4-methoxy-N-methylbenzenesulfonamide | C15H17NO3S

N-Benzyl-4-methoxy-N-methylbenzenesulfonamide

  • Molecular FormulaC15H17NO3S
  • Average mass291.365 Da
  • Monoisotopic mass291.092926 Da
  • ChemSpider ID582302

More details:

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

Benzenesulfonamide, 4-methoxy-N-methyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-4-methoxy-N-methylbenzenesulfonamide [ACD/IUPAC Name]
N-Benzyl-4-methoxy-N-methyl-benzenesulfonamide
N-Benzyl-4-méthoxy-N-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-Benzyl-4-methoxy-N-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
[(4-methoxyphenyl)sulfonyl]methylbenzylamine
203585-53-9 [RN]
MFCD00784583
N-benzyl-4-methoxy-N-methylbenzene-1-sulfonamide

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

BAS 02180116 [DBID]
ZINC00029598 [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: 441.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.6±31.5 °C
    Index of Refraction: 1.580
    Molar Refractivity: 79.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 300.51
    ACD/KOC (pH 5.5): 2066.58
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 300.51
    ACD/KOC (pH 7.4): 2066.58
    Polar Surface Area: 55 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 239.7±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-007  (Modified Grain method)
    Subcooled liquid VP: 4.49E-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):  52.15
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.669E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -6.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.241
      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)    :   0.0596
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2069
 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):  0.000599 Pa (4.49E-006 mm Hg)
  Log Koa (Koawin est  ): 9.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00501 
       Octanol/air (Koa) model:  0.000428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.153 
       Mackay model           :  0.286 
       Octanol/air (Koa) model:  0.0331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2232 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.347 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7988
      Log Koc:  3.902 

 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 = 1.484 (BCF = 30.46)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+005  hours   (4284 days)
    Half-Life from Model Lake : 1.122E+006  hours   (4.674E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.076           12.7         1000       
   Water     14.6            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.234           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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