ChemSpider 2D Image | N,N-DIBUTYLBENZENESULFONAMIDE | C14H23NO2S

N,N-DIBUTYLBENZENESULFONAMIDE

  • Molecular FormulaC14H23NO2S
  • Average mass269.403 Da
  • Monoisotopic mass269.144958 Da
  • ChemSpider ID191325

More details:

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

5339-59-3 [RN]
Benzenesulfonamide, N,N-dibutyl- [ACD/Index Name]
N,N-DIBUTYLBENZENESULFONAMIDE [ACD/IUPAC Name]
N,N-Dibutylbenzènesulfonamide [French] [ACD/IUPAC Name]
N,N-Dibutylbenzolsulfonamid [German] [ACD/IUPAC Name]
[5339-59-3] [RN]
N,N-Dibutylbenzenesulphonamide

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

MFCD00151808 [DBID]
NSC3537 [DBID]
ZINC01666832 [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: 374.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 180.1±23.2 °C
Index of Refraction: 1.514
Molar Refractivity: 76.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 902.70
ACD/KOC (pH 5.5): 4541.28
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 902.70
ACD/KOC (pH 7.4): 4541.28
Polar Surface Area: 46 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 254.0±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-006  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  7.149
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.646E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -3.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9642
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2225  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0021  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2491
   Biowin6 (MITI Non-Linear Model):   0.1156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0615
 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):  0.00503 Pa (3.77E-005 mm Hg)
  Log Koa (Koawin est  ): 7.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000597 
       Octanol/air (Koa) model:  5.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0211 
       Mackay model           :  0.0456 
       Octanol/air (Koa) model:  0.000423 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2432 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.15E+004
      Log Koc:  4.061 

 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 = 2.375 (BCF = 237.3)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      88.25  hours   (3.677 days)
    Half-Life from Model Lake :       1100  hours   (45.85 days)

 Removal In Wastewater Treatment:
    Total removal:              29.97  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.22  percent
    Total to Air:                0.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.854           9.42         1000       
   Water     23.1            360          1000       
   Soil      73.2            720          1000       
   Sediment  2.88            3.24e+003    0          
     Persistence Time: 476 hr

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