ChemSpider 2D Image | 4,4'-dithiobisbutan-1-ol | C8H18O2S2

4,4'-dithiobisbutan-1-ol

  • Molecular FormulaC8H18O2S2
  • Average mass210.357 Da
  • Monoisotopic mass210.074814 Da
  • ChemSpider ID108601

More details:

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

1-Butanol, 4,4'-dithiobis- [ACD/Index Name]
250-207-7 [EINECS]
30453-20-4 [RN]
4,4'-Disulfandiyldi(1-butanol) [German] [ACD/IUPAC Name]
4,4'-Disulfanediyldi(1-butanol) [ACD/IUPAC Name]
4,4'-Disulfanediyldi(1-butanol) [French] [ACD/IUPAC Name]
4,4'-Disulfanediyldibutan-1-ol
4,4'-dithiobisbutan-1-ol
4,4'-Disulfanediylbis(butan-1-ol)
4,4'-dithiodibutan-1-ol
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 343.1±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.0±6.0 kJ/mol
Flash Point: 167.0±22.4 °C
Index of Refraction: 1.547
Molar Refractivity: 58.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.77
ACD/KOC (pH 5.5): 177.86
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.77
ACD/KOC (pH 7.4): 177.86
Polar Surface Area: 91 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 183.5±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-007  (Modified Grain method)
    Subcooled liquid VP: 2.76E-006 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):  422.9
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2266.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.88E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.920E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -6.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9649
   Biowin2 (Non-Linear Model)     :   0.9053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0543  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8032  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8040
   Biowin6 (MITI Non-Linear Model):   0.8696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3095
 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):  0.000368 Pa (2.76E-006 mm Hg)
  Log Koa (Koawin est  ): 8.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  0.000135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.227 
       Mackay model           :  0.395 
       Octanol/air (Koa) model:  0.0107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.8955 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.978 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.311 (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 = 1.068 (BCF = 11.71)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.563E+004  hours   (3984 days)
    Half-Life from Model Lake : 1.043E+006  hours   (4.347E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.0713          0.999        1000       
   Water     25.8            360          1000       
   Soil      74              720          1000       
   Sediment  0.133           3.24e+003    0          
     Persistence Time: 508 hr

Click to predict properties on the Chemicalize site


Advertisement