ChemSpider 2D Image | Cetylmercaptan | C16H34S

Cetylmercaptan

  • Molecular FormulaC16H34S
  • Average mass258.506 Da
  • Monoisotopic mass258.238129 Da
  • ChemSpider ID17019

More details:






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

1-Hexadecanethiol [ACD/Index Name] [ACD/IUPAC Name]
1-Hexadécanethiol [French] [ACD/IUPAC Name]
1-Hexadecanthiol [German] [ACD/IUPAC Name]
220-846-6 [EINECS]
2917-26-2 [RN]
Cetyl mercaptan
Cetylmercaptan
Hexadecane-1-thiol
Hexadecanethiol
n-Hexadecanethiol
More...

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

QR98QIO1QL [DBID]
52270_FLUKA [DBID]
674516_ALDRICH [DBID]
AIDS018221 [DBID]
AIDS-018221 [DBID]
H7637_ALDRICH [DBID]
NSC 57866 [DBID]
NSC229568 [DBID]
NSC229611 [DBID]
NSC57866 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 335.2±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 101.7±0.0 °C
Index of Refraction: 1.460
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 8.69
ACD/LogD (pH 5.5): 8.70
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1296333.25
ACD/LogD (pH 7.4): 8.70
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1295300.38
Polar Surface Area: 39 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 306.7±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) =  8.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000315  (Modified Grain method)
    MP  (exp database):  19 deg C
    BP  (exp database):  334 deg C
    VP  (exp database):  1.03E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.002359
       log Kow used: 8.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00079058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-001  atm-m3/mole
   Group Method:   3.70E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.542E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.14  (KowWin est)
  Log Kaw used:  0.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7329
   Biowin2 (Non-Linear Model)     :   0.7652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9262  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6847
   Biowin6 (MITI Non-Linear Model):   0.8212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8286
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 7.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  4.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.000362 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1465 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.252E+005
      Log Koc:  5.097 

 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 = 1.745 (BCF = 55.53)
       log Kow used: 8.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.37 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.643  hours
    Half-Life from Model Lake :      152.7  hours   (6.364 days)

 Removal In Wastewater Treatment:
    Total removal:              94.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.66  percent
    Total to Air:                1.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.155           4.2          1000       
   Water     3.77            360          1000       
   Soil      28.1            720          1000       
   Sediment  68              3.24e+003    0          
     Persistence Time: 1.23e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form