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ChemSpider 2D Image | (S)-(−)-lipoic acid | C8H14O2S2

(S)-(−)-lipoic acid

  • Molecular FormulaC8H14O2S2
  • Average mass206.326 Da
  • Monoisotopic mass206.043518 Da
  • ChemSpider ID392857
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(S)-(−)-lipoic acid
(-)-Thioctic acid
(S)-(-)-lipoic acid
(S)-(-)-Thioctic acid
(S)-(-)-α -Lipoic acid
(S)-1,2-dithiolane-3-pentanoic acid
(S)-6,8-Thioctic acid
1,2-Dithiolane-3-pentanoic acid, (3S)- [ACD/Index Name]
1077-27-6 [RN]
5-[(3S)-1,2-Dithiolan-3-yl]pentanoic acid [ACD/IUPAC Name]
More...

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

J2Y905FQ57 [DBID]
579602_ALDRICH [DBID]
AIDS003362 [DBID]
AIDS-003362 [DBID]
BRN 0122410 [DBID]
CCRIS 4693 [DBID]
CHEBI:30314 [DBID]
CHEBI:30315 [DBID]
DRG-0236 [DBID]
EU-0101129 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 362.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.8±6.0 kJ/mol
Flash Point: 173.0±19.3 °C
Index of Refraction: 1.562
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 6.95
ACD/KOC (pH 5.5): 81.36
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.30
Polar Surface Area: 88 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 169.4±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.949  (Modified Grain method)
    MP  (exp database):  60.5 deg C
    BP  (exp database):  162.5 deg C
    Subcooled liquid VP: 2.03 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):  126.6
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  191.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.035E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -6.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7220
   Biowin2 (Non-Linear Model)     :   0.6731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1078  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9356  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5291
   Biowin6 (MITI Non-Linear Model):   0.4417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9262
 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):  271 Pa (2.03 mm Hg)
  Log Koa (Koawin est  ): 9.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-008 
       Octanol/air (Koa) model:  0.00092 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4E-007 
       Mackay model           :  8.87E-007 
       Octanol/air (Koa) model:  0.0686 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.9117 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.44E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.07
      Log Koc:  1.950 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.128E+004  hours   (2137 days)
    Half-Life from Model Lake : 5.595E+005  hours   (2.331E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.0761          1.02         1000       
   Water     22.5            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.816           3.24e+003    0          
     Persistence Time: 520 hr




                    

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