Found 1 result

Search term: 114896-32-1 (Found by approved synonym)
ChemSpider 2D Image | 16-mercaptohexadecanol | C16H34OS

16-mercaptohexadecanol

  • Molecular FormulaC16H34OS
  • Average mass274.506 Da
  • Monoisotopic mass274.233032 Da
  • ChemSpider ID2992183

More details:

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

114896-32-1 [RN]
16-Mercapto-1-hexadecanol
16-mercaptohexadecanol
16-Sulfanyl-1-hexadecanol [ACD/IUPAC Name]
16-Sulfanyl-1-hexadecanol [German] [ACD/IUPAC Name]
16-Sulfanyl-1-hexadécanol [French] [ACD/IUPAC Name]
16-sulfanylhexadecan-1-ol
1-Hexadecanol, 16-mercapto- [ACD/Index Name]
[114896-32-1] [RN]
16-hydroxy-1-hexadecanethiol
More...

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

MFCD03701687 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 382.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.0±6.0 kJ/mol
Flash Point: 185.1±20.4 °C
Index of Refraction: 1.475
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 32398.52
ACD/KOC (pH 5.5): 58913.79
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 32372.71
ACD/KOC (pH 7.4): 58866.84
Polar Surface Area: 59 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 304.2±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-007  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.03414
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020395 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-006  atm-m3/mole
   Group Method:   4.25E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.518E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -3.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7756
   Biowin2 (Non-Linear Model)     :   0.5569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7525  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8473
   Biowin6 (MITI Non-Linear Model):   0.9225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3847
 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):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 10.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.00429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  0.255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4043 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6982
      Log Koc:  3.844 

 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 = 2.942 (BCF = 875)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      229.9  hours   (9.581 days)
    Half-Life from Model Lake :       2647  hours   (110.3 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.142           3.92         1000       
   Water     4.62            360          1000       
   Soil      31.1            720          1000       
   Sediment  64.1            3.24e+003    0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement