ChemSpider 2D Image | N-Benzyl-4-methoxy-3-methylbenzenesulfonamide | C15H17NO3S

N-Benzyl-4-methoxy-3-methylbenzenesulfonamide

  • Molecular FormulaC15H17NO3S
  • Average mass291.365 Da
  • Monoisotopic mass291.092926 Da
  • ChemSpider ID740779

More details:

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

Benzenesulfonamide, 4-methoxy-3-methyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-4-methoxy-3-methylbenzenesulfonamide [ACD/IUPAC Name]
N-Benzyl-4-méthoxy-3-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-Benzyl-4-methoxy-3-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
[(4-methoxy-3-methylphenyl)sulfonyl]benzylamine
634168-79-9 [RN]
AC1LI2GN
AGN-PC-0JWYN9
AKOS000390999
MCULE-8974599146
More...

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

A3166/0133964 [DBID]
AO-080/41824736 [DBID]
ZINC00381864 [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: 455.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 229.2±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: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 206.35
    ACD/KOC (pH 5.5): 1579.08
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 206.35
    ACD/KOC (pH 7.4): 1579.03
    Polar Surface Area: 64 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 241.0±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-008  (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):  26.93
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.335E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -6.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9235
   Biowin2 (Non-Linear Model)     :   0.9706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0925
   Biowin6 (MITI Non-Linear Model):   0.0323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0102
 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  ): 9.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.009 
       Octanol/air (Koa) model:  0.00182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.245 
       Mackay model           :  0.419 
       Octanol/air (Koa) model:  0.127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1327 E-12 cm3/molecule-sec
      Half-Life =     0.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.375 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    :  1.05E+004
      Log Koc:  4.021 

 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 = 1.743 (BCF = 55.28)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.044E+005  hours   (8516 days)
    Half-Life from Model Lake :  2.23E+006  hours   (9.29E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.0458          12.8         1000       
   Water     12.9            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.432           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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