ChemSpider 2D Image | N-Hexylbenzenesulfonamide | C12H19NO2S

N-Hexylbenzenesulfonamide

  • Molecular FormulaC12H19NO2S
  • Average mass241.350 Da
  • Monoisotopic mass241.113647 Da
  • ChemSpider ID202713

More details:






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

Benzenesulfonamide, N-hexyl- [ACD/Index Name]
N-Hexylbenzenesulfonamide [ACD/IUPAC Name]
N-Hexylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-Hexylbenzolsulfonamid [German] [ACD/IUPAC Name]
7250-80-8 [RN]
hexyl(phenylsulfonyl)amine
MFCD00577636
N-hexyl-1-benzenesulfonamide
N-Hexyl-benzenesulfonamide

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

NSC30193 [DBID]
ZINC01656291 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 355.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 168.9±23.2 °C
Index of Refraction: 1.514
Molar Refractivity: 67.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 180.18
ACD/KOC (pH 5.5): 1433.01
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.18
ACD/KOC (pH 7.4): 1432.94
Polar Surface Area: 55 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 222.6±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-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):  40.79
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.186E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -3.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8692
   Biowin2 (Non-Linear Model)     :   0.9617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9862  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7735  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2827
   Biowin6 (MITI Non-Linear Model):   0.1579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3098
 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  ): 7.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000295 
       Octanol/air (Koa) model:  3.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.000245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6561 E-12 cm3/molecule-sec
      Half-Life =     0.642 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.706 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    :  4735
      Log Koc:  3.675 

 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 = 1.835 (BCF = 68.33)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      239.7  hours   (9.987 days)
    Half-Life from Model Lake :       2745  hours   (114.4 days)

 Removal In Wastewater Treatment:
    Total removal:               9.25  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.90  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.27            15.4         1000       
   Water     24.4            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.712           3.24e+003    0          
     Persistence Time: 471 hr




                    

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