ChemSpider 2D Image | 3-(Hexylsulfamoyl)benzoic acid | C13H19NO4S

3-(Hexylsulfamoyl)benzoic acid

  • Molecular FormulaC13H19NO4S
  • Average mass285.359 Da
  • Monoisotopic mass285.103485 Da
  • ChemSpider ID225840

More details:

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

3-(Hexylsulfamoyl)benzoesäure [German] [ACD/IUPAC Name]
3-(Hexylsulfamoyl)benzoic acid [ACD/IUPAC Name]
3-(N-Hexylsulfamoyl)benzoic acid
500292-07-9 [RN]
Acide 3-(hexylsulfamoyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(hexylamino)sulfonyl]- [ACD/Index Name]
[500292-07-9] [RN]
3-(Hexylsulfamoyl)benzoicacid
MFCD12543642 [MDL number]
OT-2075

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

NCIOpen2_004978 [DBID]
NSC85456 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 464.8±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 234.9±29.3 °C
    Index of Refraction: 1.536
    Molar Refractivity: 73.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 4.20
    ACD/KOC (pH 5.5): 28.42
    ACD/LogD (pH 7.4): 0.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.87
    Polar Surface Area: 92 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 235.1±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 7.56E-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):  29.12
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.037E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -8.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8970
   Biowin2 (Non-Linear Model)     :   0.9617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9548  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5205
   Biowin6 (MITI Non-Linear Model):   0.3498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4526
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000101 Pa (7.56E-007 mm Hg)
  Log Koa (Koawin est  ): 11.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0298 
       Octanol/air (Koa) model:  0.116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.518 
       Mackay model           :  0.704 
       Octanol/air (Koa) model:  0.902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9136 E-12 cm3/molecule-sec
      Half-Life =     0.632 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  414.7
      Log Koc:  2.618 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.286E+007  hours   (5.359E+005 days)
    Half-Life from Model Lake : 1.403E+008  hours   (5.846E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.00331         15.2         1000       
   Water     16.6            360          1000       
   Soil      83              720          1000       
   Sediment  0.383           3.24e+003    0          
     Persistence Time: 777 hr

    Click to predict properties on the Chemicalize site


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