ChemSpider 2D Image | 1-Butanesulfonate | C4H9O3S

1-Butanesulfonate

  • Molecular FormulaC4H9O3S
  • Average mass137.178 Da
  • Monoisotopic mass137.027786 Da
  • ChemSpider ID2936321
  • Charge - Charge


More details:






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

1-Butanesulfonate [ACD/IUPAC Name]
1-Butanesulfonate [French] [ACD/IUPAC Name]
1-Butanesulfonic acid, ion(1-) [ACD/Index Name]
1-Butansulfonat [German] [ACD/IUPAC Name]
butane-1-sulfonate
N-Propylmethanesulfonate
1-butane sulfonate
1-butanesulfonic acid (1-)
2386-54-1 [RN]
24613-77-2 [RN]
More...

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

ZINC01666660 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.30
ACD/LogD (pH 5.5): -4.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000881  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -15.2 deg C
    BP  (exp database):  147 @ 0.7 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.085e+005
       log Kow used: -0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.150E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -5.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8986
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3847  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0946  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4497
   Biowin6 (MITI Non-Linear Model):   0.4612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5168
 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):  0.121 Pa (0.000906 mm Hg)
  Log Koa (Koawin est  ): 5.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E-005 
       Octanol/air (Koa) model:  2.51E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000896 
       Mackay model           :  0.00198 
       Octanol/air (Koa) model:  2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0180 E-12 cm3/molecule-sec
      Half-Life =     2.662 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.287
      Log Koc:  0.517 

 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: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.333E+004  hours   (972.1 days)
    Half-Life from Model Lake : 2.546E+005  hours   (1.061E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.904           63.9         1000       
   Water     35.4            208          1000       
   Soil      63.6            416          1000       
   Sediment  0.0614          1.87e+003    0          
     Persistence Time: 359 hr




                    

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