ChemSpider 2D Image | 3-butylthiolane 1-oxide | C8H16OS

3-butylthiolane 1-oxide

  • Molecular FormulaC8H16OS
  • Average mass160.277 Da
  • Monoisotopic mass160.092178 Da
  • ChemSpider ID2609079

More details:

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

1-Oxyde de 3-butyltétrahydrothiophène [French] [ACD/IUPAC Name]
3-Butyltetrahydrothiophen-1-oxid [German] [ACD/IUPAC Name]
3-Butyltetrahydrothiophene 1-oxide [ACD/IUPAC Name]
3-butylthiolane 1-oxide
Thiophene, 3-butyltetrahydro-, 1-oxide [ACD/Index Name]
3-Butyl-tetrahydro-thiophene 1-oxide
93111-03-6 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL335060/
MFCD01680184

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

Density: 1.0±0.1 g/cm3
Boiling Point: 296.6±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 133.2±18.2 °C
Index of Refraction: 1.510
Molar Refractivity: 45.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.41
ACD/KOC (pH 5.5): 198.78
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.41
ACD/KOC (pH 7.4): 198.78
Polar Surface Area: 36 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 153.4±5.0 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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0199  (Modified Grain method)
    Subcooled liquid VP: 0.0212 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):  3313
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.267E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -5.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7797
   Biowin2 (Non-Linear Model)     :   0.9293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1433  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8856  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4556
   Biowin6 (MITI Non-Linear Model):   0.4469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1962
 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):  2.83 Pa (0.0212 mm Hg)
  Log Koa (Koawin est  ): 6.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-006 
       Octanol/air (Koa) model:  1.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.83E-005 
       Mackay model           :  8.49E-005 
       Octanol/air (Koa) model:  0.000139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8268 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194.7
      Log Koc:  2.289 

 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 = 0.485 (BCF = 3.052)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6178  hours   (257.4 days)
    Half-Life from Model Lake :  6.75E+004  hours   (2813 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.348           3.26         1000       
   Water     36.6            360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0889          3.24e+003    0          
     Persistence Time: 408 hr

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