ChemSpider 2D Image | Acesulfame | C4H5NO4S

Acesulfame

  • Molecular FormulaC4H5NO4S
  • Average mass163.152 Da
  • Monoisotopic mass162.993927 Da
  • ChemSpider ID33607

More details:



Featured data source



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

1,2,3-Oxathiazin-4(3H)-one, 6-methyl-, 2,2-dioxide [ACD/Index Name]
2,2-Dioxyde de 6-méthyl-1,2,3-oxathiazin-4(3H)-one [French] [ACD/IUPAC Name]
251-622-6 [EINECS]
259-715-3 [EINECS]
33665-90-6 [RN]
3768
6-Methyl-1,2,3-oxathiazin-4(3H)-on-2,2-dioxid [German] [ACD/IUPAC Name]
6-Methyl-1,2,3-oxathiazin-4(3H)-one 2,2-dioxide [ACD/IUPAC Name]
Acesulfamo [Spanish]
More...

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

MA3UYZ6K1H [DBID]
HSDB 3914 [DBID]
UNII:MA3UYZ6K1H [DBID]
UNII-MA3UYZ6K1H [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.515
Molar Refractivity: 32.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -2.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 107.9±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) =  -1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-006  (Modified Grain method)
    MP  (exp database):  123.25 deg C
    Subcooled liquid VP: 8.58E-005 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):  9.102e+005
       log Kow used: -1.33 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.130E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.33  (KowWin est)
  Log Kaw used:  -6.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6699
   Biowin2 (Non-Linear Model)     :   0.6664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8386  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2334
   Biowin6 (MITI Non-Linear Model):   0.1056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6830
 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):  0.0114 Pa (8.58E-005 mm Hg)
  Log Koa (Koawin est  ): 5.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000262 
       Octanol/air (Koa) model:  2.92E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00938 
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  2.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0510 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.560 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.06
      Log Koc:  1.302 

 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: -1.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.766E+004  hours   (3236 days)
    Half-Life from Model Lake : 8.473E+005  hours   (3.53E+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       0.174           5.5          1000       
   Water     41              360          1000       
   Soil      58.7            720          1000       
   Sediment  0.0751          3.24e+003    0          
     Persistence Time: 499 hr




                    

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