ChemSpider 2D Image | Sulfide, bis(2-hydroxybutyl) | C8H18O2S

Sulfide, bis(2-hydroxybutyl)

  • Molecular FormulaC8H18O2S
  • Average mass178.292 Da
  • Monoisotopic mass178.102753 Da
  • ChemSpider ID477278

More details:






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

1,1'-Sulfandiyldi(2-butanol) [German] [ACD/IUPAC Name]
1,1'-Sulfanediyldi(2-butanol) [ACD/IUPAC Name]
1,1'-Sulfanediyldi(2-butanol) [French] [ACD/IUPAC Name]
2-Butanol, 1,1'-thiobis- [ACD/Index Name]
Sulfide, bis(2-hydroxybutyl)
110-77-0 [RN]
875855-27-9 [RN]
Ethyl2-hydroxyethylsulfide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 314.9±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.5±6.0 kJ/mol
Flash Point: 153.4±19.7 °C
Index of Refraction: 1.500
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.89
ACD/KOC (pH 5.5): 108.45
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.89
ACD/KOC (pH 7.4): 108.45
Polar Surface Area: 66 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 170.3±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000137  (Modified Grain method)
    Subcooled liquid VP: 0.000198 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):  5348
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-009  atm-m3/mole
   Group Method:   3.01E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.010E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -6.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9801
   Biowin2 (Non-Linear Model)     :   0.9378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1251  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8494  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6011
   Biowin6 (MITI Non-Linear Model):   0.7199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7147
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0264 Pa (0.000198 mm Hg)
  Log Koa (Koawin est  ): 7.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  1.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00409 
       Mackay model           :  0.00901 
       Octanol/air (Koa) model:  0.00132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0790 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00655 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.221 (BCF = 1.662)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.36E+005  hours   (5665 days)
    Half-Life from Model Lake : 1.483E+006  hours   (6.181E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.108           5.96         1000       
   Water     34              360          1000       
   Soil      65.8            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 567 hr




                    

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