ChemSpider 2D Image | Butane sultone | C4H8O3S

Butane sultone

  • Molecular FormulaC4H8O3S
  • Average mass136.169 Da
  • Monoisotopic mass136.019409 Da
  • ChemSpider ID14670

More details:

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

Butansultone
1,2-Oxathian-2,2-dioxid [German] [ACD/IUPAC Name]
1,2-Oxathiane 2,2-dioxide [ACD/IUPAC Name]
1,2-Oxathiane, 2,2-dioxide [ACD/Index Name]
1,4-Butane sultone
1,4-Butanesultone
1633-83-6 [RN]
2,2-Dioxyde de 1,2-oxathiane [French] [ACD/IUPAC Name]
216-647-9 [EINECS]
4-Hydroxybutane-1-sulfonic acid δ-sultone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4E0C1CLI2C [DBID]
19030_FLUKA [DBID]
AIDS125424 [DBID]
AIDS-125424 [DBID]
B85501_ALDRICH [DBID]
BRN 0110588 [DBID]
CCRIS 4693 [DBID]
HSDB 5846 [DBID]
NSC 71999 [DBID]
NSC71999 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 299.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 135.2±18.7 °C
Index of Refraction: 1.471
Molar Refractivity: 29.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.43
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.43
Polar Surface Area: 52 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 104.1±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.102  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  13.5 deg C
    BP  (exp database):  >165 @ 25 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.727e+004
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1604e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.191E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -3.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8983  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3860
   Biowin6 (MITI Non-Linear Model):   0.3872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 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):  12.7 Pa (0.0956 mm Hg)
  Log Koa (Koawin est  ): 4.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E-007 
       Octanol/air (Koa) model:  3.11E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.5E-006 
       Mackay model           :  1.88E-005 
       Octanol/air (Koa) model:  2.49E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7791 E-12 cm3/molecule-sec
      Half-Life =     2.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.51
      Log Koc:  1.695 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      219.5  hours   (9.145 days)
    Half-Life from Model Lake :       2492  hours   (103.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.32            53.7         1000       
   Water     45.8            360          1000       
   Soil      49.8            720          1000       
   Sediment  0.0851          3.24e+003    0          
     Persistence Time: 356 hr

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