ChemSpider 2D Image | Dihydrolipoamide | C8H17NOS2

Dihydrolipoamide

  • Molecular FormulaC8H17NOS2
  • Average mass207.357 Da
  • Monoisotopic mass207.075150 Da
  • ChemSpider ID643

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

Dihydrolipoamide [Wiki]
6,8-DIMERCAPTO-OCTANOIC ACID AMIDE
6,8-Disulfanyloctanamid [German] [ACD/IUPAC Name]
6,8-Disulfanyloctanamide [ACD/IUPAC Name]
6,8-Disulfanyloctanamide [French] [ACD/IUPAC Name]
Octanamide, 6,8-dimercapto- [ACD/Index Name]
"6,8-DISULFANYLOCTANAMIDE"
3884-47-7 [RN]
6,8-bis(sulfanyl)octanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C00579 [DBID]
CHEBI:17694 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 415.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 205.0±25.9 °C
Index of Refraction: 1.528
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.50
ACD/KOC (pH 5.5): 174.32
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.48
ACD/KOC (pH 7.4): 173.92
Polar Surface Area: 121 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 189.9±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-006  (Modified Grain method)
    Subcooled liquid VP: 4.79E-005 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):  1730
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  580.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.412E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -8.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8590
   Biowin2 (Non-Linear Model)     :   0.9402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6867  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7540  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4677
   Biowin6 (MITI Non-Linear Model):   0.4757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2583
 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):  0.00639 Pa (4.79E-005 mm Hg)
  Log Koa (Koawin est  ): 10.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00047 
       Octanol/air (Koa) model:  0.0031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0167 
       Mackay model           :  0.0362 
       Octanol/air (Koa) model:  0.199 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.4352 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  666.6
      Log Koc:  2.824 

 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 = 0.531 (BCF = 3.394)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.093E+007  hours   (4.556E+005 days)
    Half-Life from Model Lake : 1.193E+008  hours   (4.97E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000867        2.37         1000       
   Water     31              900          1000       
   Soil      68.9            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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