ChemSpider 2D Image | 11-{[(4-Iodophenyl)sulfonyl]amino}undecanoic acid | C17H26INO4S

11-{[(4-Iodophenyl)sulfonyl]amino}undecanoic acid

  • Molecular FormulaC17H26INO4S
  • Average mass467.362 Da
  • Monoisotopic mass467.062714 Da
  • ChemSpider ID118347

More details:






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

11-{[(4-Iodophenyl)sulfonyl]amino}undecanoic acid [ACD/IUPAC Name]
11-{[(4-Iodphenyl)sulfonyl]amino}undecansäure [German] [ACD/IUPAC Name]
Acide 11-{[(4-iodophényl)sulfonyl]amino}undécanoïque [French] [ACD/IUPAC Name]
Undecanoic acid, 11-[[(4-iodophenyl)sulfonyl]amino]- [ACD/Index Name]
11-(4-IODOBENZENESULFONAMIDO)UNDECANOIC ACID
83487-86-9 [RN]
N-11-(4-Iodophenylsulfonamide)undecanoic acid
N-11-(para-Iodophenylsulfonamide)undecanoic acid
Pipsau
Undecanoic acid, 11-(((4-iodophenyl)sulfonyl)amino)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 557.2±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 290.8±31.8 °C
Index of Refraction: 1.564
Molar Refractivity: 104.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 551.70
ACD/KOC (pH 5.5): 1895.54
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 8.85
ACD/KOC (pH 7.4): 30.40
Polar Surface Area: 92 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 321.8±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-011  (Modified Grain method)
    Subcooled liquid VP: 2.99E-009 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):  0.0407
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.068326 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.810E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -9.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1609
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3541
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9010
 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):  3.99E-007 Pa (2.99E-009 mm Hg)
  Log Koa (Koawin est  ): 14.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53 
       Octanol/air (Koa) model:  140 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6449 E-12 cm3/molecule-sec
      Half-Life =     0.452 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.428 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8276
      Log Koc:  3.918 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.174E+007  hours   (2.573E+006 days)
    Half-Life from Model Lake : 6.736E+008  hours   (2.807E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.0324          10.9         1000       
   Water     4.74            900          1000       
   Soil      53.1            1.8e+003     1000       
   Sediment  42.2            8.1e+003     0          
     Persistence Time: 2.8e+003 hr




                    

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