ChemSpider 2D Image | MUA | C11H22O2S

MUA

  • Molecular FormulaC11H22O2S
  • Average mass218.356 Da
  • Monoisotopic mass218.134048 Da
  • ChemSpider ID473151

More details:

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

11-Mercaptoundecanoic acid
11-Sulfanylundecanoic acid [ACD/IUPAC Name]
11-Sulfanylundecansäure [German] [ACD/IUPAC Name]
71310-21-9 [RN]
Acide 11-sulfanylundécanoïque [French] [ACD/IUPAC Name]
MFCD00022096
MUA
MUDA
Undecanoic acid, 11-mercapto- [ACD/Index Name]
10-Carboxy-1-decanethiol
More...

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

450561_ALDRICH [DBID]
662925_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 352.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 65.6±6.0 kJ/mol
Flash Point: 166.8±20.4 °C
Index of Refraction: 1.483
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 86.31
ACD/KOC (pH 5.5): 502.42
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 1.38
ACD/KOC (pH 7.4): 8.05
Polar Surface Area: 76 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 218.8±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000216 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):  13.8
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-007  atm-m3/mole
   Group Method:   4.55E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.849E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -4.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7163
   Biowin2 (Non-Linear Model)     :   0.6344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0812  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9183  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7379
   Biowin6 (MITI Non-Linear Model):   0.8391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2828
 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):  0.0288 Pa (0.000216 mm Hg)
  Log Koa (Koawin est  ): 9.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  0.000679 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00375 
       Mackay model           :  0.00826 
       Octanol/air (Koa) model:  0.0515 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.1468 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.5
      Log Koc:  2.472 

 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: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.902E+004  hours   (792.3 days)
    Half-Life from Model Lake : 2.076E+005  hours   (8649 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.269           4.74         1000       
   Water     19.6            360          1000       
   Soil      73.5            720          1000       
   Sediment  6.7             3.24e+003    0          
     Persistence Time: 583 hr

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