ChemSpider 2D Image | thiopalmitic acid | C16H32OS

thiopalmitic acid

  • Molecular FormulaC16H32OS
  • Average mass272.490 Da
  • Monoisotopic mass272.217377 Da
  • ChemSpider ID392199

More details:

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

7530-93-0 [RN]
Hexadecanethioic acid [ACD/Index Name]
Hexadecanethioic S-acid [ACD/IUPAC Name]
Hexadecanthio-S-säure [German] [ACD/IUPAC Name]
S-Acide d'hexadécanethioïque [French] [ACD/IUPAC Name]
thiopalmitic acid
16-thiohexadecanoic acid
2921-20-2 [RN]
Acetic acid,2-(tetradecylthio)-
MFCD00128230 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PLM [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: 377.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.3±6.0 kJ/mol
Flash Point: 182.0±23.2 °C
Index of Refraction: 1.488
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.36
ACD/LogD (pH 5.5): 6.78
ACD/BCF (pH 5.5): 67697.42
ACD/KOC (pH 5.5): 77128.55
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 1445.18
ACD/KOC (pH 7.4): 1646.51
Polar Surface Area: 52 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 295.1±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) =  7.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000126 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):  0.01818
       log Kow used: 7.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014411 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.252E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.01  (KowWin est)
  Log Kaw used:  -0.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7262
   Biowin2 (Non-Linear Model)     :   0.7277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8953  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5937
   Biowin6 (MITI Non-Linear Model):   0.6663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8026
 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):  0.0168 Pa (0.000126 mm Hg)
  Log Koa (Koawin est  ): 7.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000179 
       Octanol/air (Koa) model:  5.58E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00641 
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.000447 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1016 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.221E+004
      Log Koc:  4.087 

 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 = 3.294 (BCF = 1968)
       log Kow used: 7.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.772  hours
    Half-Life from Model Lake :      157.7  hours   (6.573 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  percent
    Total to Air:                0.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.294           7.53         1000       
   Water     4.14            360          1000       
   Soil      29.9            720          1000       
   Sediment  65.7            3.24e+003    0          
     Persistence Time: 1.16e+003 hr

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