ChemSpider 2D Image | MHDA | C16H32O2S

MHDA

  • Molecular FormulaC16H32O2S
  • Average mass288.489 Da
  • Monoisotopic mass288.212311 Da
  • ChemSpider ID2761790

More details:






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

16-Mercaptohexadecanoic acid
16-Sulfanylhexadecanoic acid [ACD/IUPAC Name]
16-Sulfanylhexadecansäure [German] [ACD/IUPAC Name]
69839-68-5 [RN]
Acide 16-sulfanylhexadécanoïque [French] [ACD/IUPAC Name]
Hexadecanoic acid, 16-mercapto- [ACD/Index Name]
MFCD00674018
MHDA
(16-mercapto)hexadecanoic acid
16-mercapto-1-hexadecanoic acid
More...

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

448303_ALDRICH [DBID]
662216_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: 421.7±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.1±6.0 kJ/mol
Flash Point: 208.8±21.2 °C
Index of Refraction: 1.480
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 4104.13
ACD/KOC (pH 5.5): 7973.75
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 65.79
ACD/KOC (pH 7.4): 127.82
Polar Surface Area: 76 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 301.3±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) =  6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-007  (Modified Grain method)
    Subcooled liquid VP: 8.76E-006 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):  0.04501
       log Kow used: 6.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028032 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 :   1.03E-006  atm-m3/mole
   Group Method:   2.56E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.579E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.91  (KowWin est)
  Log Kaw used:  -4.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6829
   Biowin2 (Non-Linear Model)     :   0.3906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9262  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8171  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7763
   Biowin6 (MITI Non-Linear Model):   0.8550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4127
 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):  0.00117 Pa (8.76E-006 mm Hg)
  Log Koa (Koawin est  ): 11.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00257 
       Octanol/air (Koa) model:  0.0474 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0849 
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.791 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.2120 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6328
      Log Koc:  3.801 

 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: 6.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3886  hours   (161.9 days)
    Half-Life from Model Lake : 4.254E+004  hours   (1772 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.146           4.19         1000       
   Water     4.25            360          1000       
   Soil      30.2            720          1000       
   Sediment  65.4            3.24e+003    0          
     Persistence Time: 1.21e+003 hr




                    

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