ChemSpider 2D Image | S-Farnesyl Thioacetic Acid | C17H28O2S

S-Farnesyl Thioacetic Acid

  • Molecular FormulaC17H28O2S
  • Average mass296.468 Da
  • Monoisotopic mass296.181000 Da
  • ChemSpider ID4510157
  • Double-bond stereo - Double-bond stereo


More details:






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

{[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl]sulfanyl}acetic acid [ACD/IUPAC Name]
{[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl]sulfanyl}essigsäure [German] [ACD/IUPAC Name]
135784-48-4 [RN]
Acetic acid, 2-[[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]thio]- [ACD/Index Name]
Acide {[(2E,6E)-3,7,11-triméthyl-2,6,10-dodécatrién-1-yl]sulfanyl}acétique [French] [ACD/IUPAC Name]
S-Farnesyl Thioacetic Acid
(3,7,11-trimethyl-2E,6E,10-dodecatrienyl)thioacetic acid
[(3,7,11-Trimethyldodeca-2,6,10-trien-1-yl)sulfanyl]acetic acid
[135784-48-4] [RN]
2-(((2E,6E)-3,7,11-Trimethyldodeca-2,6,10-trien-1-yl)thio)acetic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 430.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±6.0 kJ/mol
Flash Point: 214.0±28.7 °C
Index of Refraction: 1.516
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 162.38
ACD/KOC (pH 5.5): 426.93
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 3.64
ACD/KOC (pH 7.4): 9.56
Polar Surface Area: 63 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 298.0±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-007  (Modified Grain method)
    Subcooled liquid VP: 6.31E-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):  0.07795
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.512E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -4.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6791
   Biowin2 (Non-Linear Model)     :   0.3640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9086  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8056  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3280
   Biowin6 (MITI Non-Linear Model):   0.1036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6399
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000841 Pa (6.31E-006 mm Hg)
  Log Koa (Koawin est  ): 11.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00357 
       Octanol/air (Koa) model:  0.0647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.222 
       Octanol/air (Koa) model:  0.838 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.8084 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.425 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7544
      Log Koc:  3.878 

 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: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2924  hours   (121.8 days)
    Half-Life from Model Lake : 3.204E+004  hours   (1335 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       0.00733         0.173        1000       
   Water     4.96            360          1000       
   Soil      30.7            720          1000       
   Sediment  64.3            3.24e+003    0          
     Persistence Time: 1.13e+003 hr




                    

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