ChemSpider 2D Image | 1,6-Bis(butylsulfanyl)hexane | C14H30S2

1,6-Bis(butylsulfanyl)hexane

  • Molecular FormulaC14H30S2
  • Average mass262.518 Da
  • Monoisotopic mass262.178894 Da
  • ChemSpider ID8738858

More details:

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

1,6-Bis(butylsulfanyl)hexan [German] [ACD/IUPAC Name]
1,6-Bis(butylsulfanyl)hexane [ACD/IUPAC Name]
1,6-Bis(butylsulfanyl)hexane [French] [ACD/IUPAC Name]
Hexane, 1,6-bis(butylthio)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 348.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 150.4±20.2 °C
Index of Refraction: 1.488
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22687.48
ACD/KOC (pH 5.5): 45651.78
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22687.48
ACD/KOC (pH 7.4): 45651.78
Polar Surface Area: 51 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 287.6±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000212  (Modified Grain method)
    Subcooled liquid VP: 0.000378 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):  0.06789
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-004  atm-m3/mole
   Group Method:   1.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.079E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -2.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8394
   Biowin2 (Non-Linear Model)     :   0.9511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2157  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0071  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5250
   Biowin6 (MITI Non-Linear Model):   0.5349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3534
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2256
     BioHC Half-Life (days)     :  16.8117

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0504 Pa (0.000378 mm Hg)
  Log Koa (Koawin est  ): 8.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E-005 
       Octanol/air (Koa) model:  8.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00215 
       Mackay model           :  0.00474 
       Octanol/air (Koa) model:  0.00649 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3537 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.786E+004
      Log Koc:  4.832 

 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 = 2.734 (BCF = 542)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.000162 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.509  hours
    Half-Life from Model Lake :      217.8  hours   (9.074 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.231           5.1          1000       
   Water     5.34            360          1000       
   Soil      33.1            720          1000       
   Sediment  61.3            3.24e+003    0          
     Persistence Time: 1.05e+003 hr

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