ChemSpider 2D Image | N-Butyl-3,4-dimethylbenzenesulfonamide | C12H19NO2S

N-Butyl-3,4-dimethylbenzenesulfonamide

  • Molecular FormulaC12H19NO2S
  • Average mass241.350 Da
  • Monoisotopic mass241.113647 Da
  • ChemSpider ID1853638

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

Benzenesulfonamide, N-butyl-3,4-dimethyl- [ACD/Index Name]
N-Butyl-3,4-dimethylbenzenesulfonamide [ACD/IUPAC Name]
N-Butyl-3,4-diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-Butyl-3,4-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
[(3,4-dimethylphenyl)sulfonyl]butylamine
733795-41-0 [RN]
AC1M8C59
AGN-PC-0KH2MQ
AKOS001060001
MCULE-7901742274
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03366228 [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: 366.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 175.3±30.7 °C
    Index of Refraction: 1.515
    Molar Refractivity: 67.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 136.38
    ACD/KOC (pH 5.5): 1174.02
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 136.38
    ACD/KOC (pH 7.4): 1173.99
    Polar Surface Area: 55 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 222.1±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-006  (Modified Grain method)
    Subcooled liquid VP: 7.63E-005 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):  32.7
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.682E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -3.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8504
   Biowin2 (Non-Linear Model)     :   0.9295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8145  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2504
   Biowin6 (MITI Non-Linear Model):   0.1035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5131
 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):  0.0102 Pa (7.63E-005 mm Hg)
  Log Koa (Koawin est  ): 7.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000295 
       Octanol/air (Koa) model:  5.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.000457 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0192 E-12 cm3/molecule-sec
      Half-Life =     0.712 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3727
      Log Koc:  3.571 

 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 = 1.921 (BCF = 83.4)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      346.1  hours   (14.42 days)
    Half-Life from Model Lake :       3906  hours   (162.8 days)

 Removal In Wastewater Treatment:
    Total removal:              11.08  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.77  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       1.35            17.1         1000       
   Water     24.2            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.877           3.24e+003    0          
     Persistence Time: 476 hr

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