ChemSpider 2D Image | N-sec-Butyl-4-methylbenzenesulfonamide | C11H17NO2S

N-sec-Butyl-4-methylbenzenesulfonamide

  • Molecular FormulaC11H17NO2S
  • Average mass227.323 Da
  • Monoisotopic mass227.097992 Da
  • ChemSpider ID183702

More details:






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

Benzenesulfonamide, 4-methyl-N-(1-methylpropyl)- [ACD/Index Name]
N-sec-Butyl-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-sec-Butyl-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-sec-Butyl-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
23705-40-0 [RN]
3-11-00-00270 [Beilstein]
4-???methyl-???n-???(1-???methylpropyl)benzenesulfonamide
4-METHYL-N-(SEC-BUTYL)BENZENESULFONAMIDE
AC1L4RR6
AGN-PC-0JN4SS
More...

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

AG-690/40108598 [DBID]
AI3-30829 [DBID]
BRN 2373635 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 333.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.7±3.0 kJ/mol
    Flash Point: 155.7±25.9 °C
    Index of Refraction: 1.517
    Molar Refractivity: 62.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.31
    ACD/KOC (pH 5.5): 481.89
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.31
    ACD/KOC (pH 7.4): 481.88
    Polar Surface Area: 55 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 36.8±3.0 dyne/cm
    Molar Volume: 206.2±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) =  2.78
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  341.31  (Adapted Stein & Brown method)
        Melting Pt (deg C):  106.01  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.41E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000212 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):  132.1
           log Kow used: 2.78 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  122.61 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.39E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.721E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.78  (KowWin est)
      Log Kaw used:  -4.010  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.790
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6940
       Biowin2 (Non-Linear Model)     :   0.5885
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6220  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4512  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1098
       Biowin6 (MITI Non-Linear Model):   0.0531
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2164
     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):  0.0283 Pa (0.000212 mm Hg)
      Log Koa (Koawin est  ): 6.790
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000106 
           Octanol/air (Koa) model:  1.51E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00382 
           Mackay model           :  0.00842 
           Octanol/air (Koa) model:  0.000121 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  24.8993 E-12 cm3/molecule-sec
          Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.155 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00612 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1980
          Log Koc:  3.297 
    
     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 = 1.443 (BCF = 27.74)
           log Kow used: 2.78 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.39E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      370.9  hours   (15.45 days)
        Half-Life from Model Lake :       4172  hours   (173.9 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.33  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.08  percent
        Total to Air:                0.13  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.442           10.3         1000       
       Water     20.7            900          1000       
       Soil      78.6            1.8e+003     1000       
       Sediment  0.293           8.1e+003     0          
         Persistence Time: 990 hr
    
    
    
    
                        

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