ChemSpider 2D Image | S(8)-(2-methylbutanoyl)dihydrolipoamide | C13H25NO2S2

S(8)-(2-methylbutanoyl)dihydrolipoamide

  • Molecular FormulaC13H25NO2S2
  • Average mass291.473 Da
  • Monoisotopic mass291.132660 Da
  • ChemSpider ID389465

More details:






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

2-Méthylbutanethioate de S-(8-amino-8-oxo-3-sulfanyloctyle) [French] [ACD/IUPAC Name]
Butanethioic acid, 2-methyl-, S-(8-amino-3-mercapto-8-oxooctyl) ester [ACD/Index Name]
S(8)-(2-methylbutanoyl)dihydrolipoamide
S-(8-Amino-8-oxo-3-sulfanyloctyl) 2-methylbutanethioate [ACD/IUPAC Name]
S-(8-Amino-8-oxo-3-sulfanyloctyl)-2-methylbutanthioat [German] [ACD/IUPAC Name]
[Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]
8-[(2-methylbutanoyl)sulfanyl]-6-sulfanyloctanamide
hmdb
S-(2-methylbutanoyl)dihydrolipoamide
S-(2-Methylbutanoyl)-dihydrolipoamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C05118 [DBID]
CHEBI:28692 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 462.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.2±27.3 °C
Index of Refraction: 1.517
Molar Refractivity: 81.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.67
ACD/KOC (pH 5.5): 594.20
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.63
ACD/KOC (pH 7.4): 593.66
Polar Surface Area: 124 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 269.8±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-008  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  112.2
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -9.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8189
   Biowin2 (Non-Linear Model)     :   0.8265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5009  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2170
   Biowin6 (MITI Non-Linear Model):   0.1037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0407
 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):  0.000152 Pa (1.14E-006 mm Hg)
  Log Koa (Koawin est  ): 12.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.416 
       Mackay model           :  0.612 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8145 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1303
      Log Koc:  3.115 

 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 = 1.183 (BCF = 15.24)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.319E+008  hours   (9.663E+006 days)
    Half-Life from Model Lake :  2.53E+009  hours   (1.054E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       6.91e-005       3.26         1000       
   Water     16.5            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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