ChemSpider 2D Image | N-Butyl-4-methoxy-N-(methylsulfonyl)benzenesulfonamide | C12H19NO5S2

N-Butyl-4-methoxy-N-(methylsulfonyl)benzenesulfonamide

  • Molecular FormulaC12H19NO5S2
  • Average mass321.413 Da
  • Monoisotopic mass321.070465 Da
  • ChemSpider ID3969270

More details:

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

Benzenesulfonamide, N-butyl-4-methoxy-N-(methylsulfonyl)- [ACD/Index Name]
N-Butyl-4-methoxy-N-(methylsulfonyl)benzenesulfonamide [ACD/IUPAC Name]
N-Butyl-4-méthoxy-N-(méthylsulfonyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-Butyl-4-methoxy-N-(methylsulfonyl)benzolsulfonamid [German] [ACD/IUPAC Name]

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

ZINC05938185 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 457.6±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.5±29.3 °C
Index of Refraction: 1.536
Molar Refractivity: 77.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.73
ACD/KOC (pH 5.5): 190.18
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.73
ACD/KOC (pH 7.4): 190.18
Polar Surface Area: 98 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 249.5±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-008  (Modified Grain method)
    Subcooled liquid VP: 6.98E-007 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):  494
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2129.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -5.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8349
   Biowin2 (Non-Linear Model)     :   0.9267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1335
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1539
 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):  9.31E-005 Pa (6.98E-007 mm Hg)
  Log Koa (Koawin est  ): 6.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0322 
       Octanol/air (Koa) model:  2.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.538 
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  0.000189 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9011 E-12 cm3/molecule-sec
      Half-Life =     0.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.449 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  919.9
      Log Koc:  2.964 

 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 = 0.445 (BCF = 2.784)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.336E+004  hours   (556.5 days)
    Half-Life from Model Lake : 1.459E+005  hours   (6077 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.452           12.9         1000       
   Water     37.7            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0948          8.1e+003     0          
     Persistence Time: 838 hr

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