ChemSpider 2D Image | (6S)-8-[(Aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanamide | C11H24N2O2S3

(6S)-8-[(Aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanamide

  • Molecular FormulaC11H24N2O2S3
  • Average mass312.516 Da
  • Monoisotopic mass312.099976 Da
  • ChemSpider ID393574

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6S)-8-[(Aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanamid [German] [ACD/IUPAC Name]
(6S)-8-[(Aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanamide [ACD/IUPAC Name]
(6S)-8-[(Aminométhyl)sulfanyl]-6-[(2-hydroxyéthyl)disulfanyl]octanamide [French] [ACD/IUPAC Name]
Octanamide, 8-[(aminomethyl)thio]-6-[(2-hydroxyethyl)dithio]-, (6S)- [ACD/Index Name]
OSS

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 539.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 93.9±6.0 kJ/mol
Flash Point: 279.9±30.1 °C
Index of Refraction: 1.588
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 0.78
ACD/LogD (pH 5.5): -1.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.41
Polar Surface Area: 165 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 254.4±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-012  (Modified Grain method)
    Subcooled liquid VP: 2.33E-010 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):  4782
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28170 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.115E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -14.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1215
   Biowin2 (Non-Linear Model)     :   0.9704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7750  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4976
   Biowin6 (MITI Non-Linear Model):   0.2451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6463
 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):  3.11E-008 Pa (2.33E-010 mm Hg)
  Log Koa (Koawin est  ): 15.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  96.6 
       Octanol/air (Koa) model:  587 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 372.0092 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.701 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  624.7
      Log Koc:  2.796 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.124E+013  hours   (1.718E+012 days)
    Half-Life from Model Lake : 4.498E+014  hours   (1.874E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.82e-006       0.69         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 994 hr

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