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Search term: LSAIQLOHXQZJCH (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-Hydroxy-5-(1,1,3,3-tetramethylbutyl)benzenesulfonic acid | C14H22O4S

2-Hydroxy-5-(1,1,3,3-tetramethylbutyl)benzenesulfonic acid

  • Molecular FormulaC14H22O4S
  • Average mass286.387 Da
  • Monoisotopic mass286.123871 Da
  • ChemSpider ID100375

More details:

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

2-Hydroxy-5-(1,1,3,3-tetramethylbutyl)benzenesulfonic acid
2-Hydroxy-5-(2,4,4-trimethyl-2-pentanyl)benzenesulfonic acid [ACD/IUPAC Name]
2-Hydroxy-5-(2,4,4-trimethyl-2-pentanyl)benzolsulfonsäure [German] [ACD/IUPAC Name]
2-Hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid
68959-11-5 [RN]
Acide 2-hydroxy-5-(2,4,4-triméthyl-2-pentanyl)benzènesulfonique [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 2-hydroxy-5-(1,1,3,3-tetramethylbutyl)- [ACD/Index Name]
2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonicacid
71184-20-8 [RN]
p-Isooctylphenol-2-sulfonic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.534
Molar Refractivity: 75.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 243.4±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-010  (Modified Grain method)
    Subcooled liquid VP: 3.35E-008 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):  870.2
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9406e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.954E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -10.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1354
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3406  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1890  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1578
   Biowin6 (MITI Non-Linear Model):   0.0526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7866
 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):  4.47E-006 Pa (3.35E-008 mm Hg)
  Log Koa (Koawin est  ): 12.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.672 
       Octanol/air (Koa) model:  0.377 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0774 E-12 cm3/molecule-sec
      Half-Life =     0.966 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1126
      Log Koc:  3.052 

 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: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.718E+008  hours   (1.966E+007 days)
    Half-Life from Model Lake : 5.147E+009  hours   (2.145E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.000633        23.2         1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.094           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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