ChemSpider 2D Image | 12-{[(4-Iodophenyl)sulfonyl]amino}dodecanoic acid | C18H28INO4S

12-{[(4-Iodophenyl)sulfonyl]amino}dodecanoic acid

  • Molecular FormulaC18H28INO4S
  • Average mass481.389 Da
  • Monoisotopic mass481.078369 Da
  • ChemSpider ID118348

More details:

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

12-{[(4-Iodophenyl)sulfonyl]amino}dodecanoic acid [ACD/IUPAC Name]
12-{[(4-Iodphenyl)sulfonyl]amino}dodecansäure [German] [ACD/IUPAC Name]
Acide 12-{[(4-iodophényl)sulfonyl]amino}dodécanoïque [French] [ACD/IUPAC Name]
Dodecanoic acid, 12-[[(4-iodophenyl)sulfonyl]amino]- [ACD/Index Name]
12-(4-IODOBENZENESULFONAMIDO)DODECANOIC ACID
83487-87-0 [RN]
Dodecanoic acid, 12-(((4-iodophenyl)sulfonyl)amino)-
IPSAD
N-12-(4-Iodophenylsulfonamide)dodecanoic acid
N-12-(para-Iodophenylsulfonamide)dodecanoic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 566.6±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 296.5±31.8 °C
Index of Refraction: 1.560
Molar Refractivity: 109.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1217.64
ACD/KOC (pH 5.5): 3341.17
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 19.53
ACD/KOC (pH 7.4): 53.59
Polar Surface Area: 92 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 338.3±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-012  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  0.01262
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020437 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 :   2.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.045E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -8.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1676
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4550  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3464
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9270
 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):  2.01E-007 Pa (1.51E-009 mm Hg)
  Log Koa (Koawin est  ): 15.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.9 
       Octanol/air (Koa) model:  327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0579 E-12 cm3/molecule-sec
      Half-Life =     0.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.526E+004
      Log Koc:  4.184 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.723E+007  hours   (1.968E+006 days)
    Half-Life from Model Lake : 5.152E+008  hours   (2.147E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       0.0509          10.2         1000       
   Water     3               900          1000       
   Soil      42.2            1.8e+003     1000       
   Sediment  54.7            8.1e+003     0          
     Persistence Time: 3.2e+003 hr

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