ChemSpider 2D Image | S(8)-succinyldihydrolipoamide | C12H21NO4S2

S(8)-succinyldihydrolipoamide

  • Molecular FormulaC12H21NO4S2
  • Average mass307.429 Da
  • Monoisotopic mass307.091187 Da
  • ChemSpider ID10128096

More details:






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

4-[(8-Amino-8-oxo-3-sulfanyloctyl)sulfanyl]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(8-Amino-8-oxo-3-sulfanyloctyl)sulfanyl]-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-[(8-amino-8-oxo-3-sulfanyloctyl)sulfanyl]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(8-amino-3-mercapto-8-oxooctyl)thio]-4-oxo- [ACD/Index Name]
S(8)-succinyldihydrolipoamide
4-[(7-carbamoyl-3-sulfanylheptyl)sulfanyl]-4-oxobutanoic acid
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17432
S-succinyldihydrolipoamide

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

C01169 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 556.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 91.7±6.0 kJ/mol
Flash Point: 290.6±30.1 °C
Index of Refraction: 1.548
Molar Refractivity: 78.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.85
ACD/LogD (pH 7.4): -1.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 247.6±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-010  (Modified Grain method)
    Subcooled liquid VP: 2.53E-008 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):  2344
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10420 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.332E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -15.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8840
   Biowin2 (Non-Linear Model)     :   0.8784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8302  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9952  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4500
   Biowin6 (MITI Non-Linear Model):   0.2704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4970
 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):  3.37E-006 Pa (2.53E-008 mm Hg)
  Log Koa (Koawin est  ): 15.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  2.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7981 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.86
      Log Koc:  1.601 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.64E+013  hours   (2.35E+012 days)
    Half-Life from Model Lake : 6.153E+014  hours   (2.564E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.08e-008       3.34         1000       
   Water     36.1            360          1000       
   Soil      63.9            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 599 hr




                    

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