ChemSpider 2D Image | Octyl disulfide | C16H34S2

Octyl disulfide

  • Molecular FormulaC16H34S2
  • Average mass290.571 Da
  • Monoisotopic mass290.210205 Da
  • ChemSpider ID63162

More details:

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

1-(Octyldisulfanyl)octan [German] [ACD/IUPAC Name]
1-(Octyldisulfanyl)octane [ACD/IUPAC Name]
1-(Octyldisulfanyl)octane [French] [ACD/IUPAC Name]
212-494-7 [EINECS]
822-27-5 [RN]
DI-N-OCTYL DISULFIDE
dioctyl disulfide
Disulfide, dioctyl [ACD/Index Name]
n-Octyl disulfide
Octyl disulfide
More...

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

8J18RM395U [DBID]
AI3-07670 [DBID]
NSC163989 [DBID]
UNII:8J18RM395U [DBID]
UNII-8J18RM395U [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 369.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 159.3±8.2 °C
Index of Refraction: 1.487
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 9.21
ACD/LogD (pH 5.5): 8.50
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1005848.31
ACD/LogD (pH 7.4): 8.50
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1005848.31
Polar Surface Area: 51 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 320.6±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) =  8.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000103 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):  0.0004705
       log Kow used: 8.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00026822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.535E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.75  (KowWin est)
  Log Kaw used:  0.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8261
   Biowin2 (Non-Linear Model)     :   0.9289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1537  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9667  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5403
   Biowin6 (MITI Non-Linear Model):   0.5471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4053
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3584
     BioHC Half-Life (days)     :  22.8252

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0137 Pa (0.000103 mm Hg)
  Log Koa (Koawin est  ): 8.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  5.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00783 
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.0042 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.6843 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.656 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.308E+005
      Log Koc:  5.363 

 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 = 0.914 (BCF = 8.209)
       log Kow used: 8.75 (estimated)

 Volatilization from Water:
    Henry LC:  0.0641 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.755  hours
    Half-Life from Model Lake :      162.1  hours   (6.753 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0379          0.989        1000       
   Water     3.75            360          1000       
   Soil      28              720          1000       
   Sediment  68.2            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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