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ChemSpider 2D Image | Saccharin N-(2-acetic acid methyl ester) | C10H9NO5S

Saccharin N-(2-acetic acid methyl ester)

  • Molecular FormulaC10H9NO5S
  • Average mass255.247 Da
  • Monoisotopic mass255.020142 Da
  • ChemSpider ID73208

More details:

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

(1,1,3-TRIOXO-1,3-DIHYDRO-BENZO(D)ISOTHIAZOL-2-YL)-ACETIC ACID METHYL ESTER
(3-Oxo-1,1-dioxydo-1,2-benzothiazol-2(3H)-yl)acétate de méthyle [French] [ACD/IUPAC Name]
1,2-Benzisothiazole-2(3H)-acetic acid, 3-oxo-, methyl ester, 1,1-dioxide [ACD/Index Name]
1,2-Benzoisothiazol-2(3H)-acetic acid, 3-oxo-, methyl ester, 1,1-dioxide
229-646-3 [EINECS]
6639-62-9 [RN]
Methyl (1,1-Dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetate
Methyl (1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetate [ACD/IUPAC Name]
Methyl-(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetat [German] [ACD/IUPAC Name]
MFCD00071807 [MDL number]
More...

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

QC3227JB2C [DBID]
BAS 02234776 [DBID]
ChemDiv1_010182 [DBID]
EU-0011562 [DBID]
NSC49216 [DBID]
UNII:QC3227JB2C [DBID]
UNII-QC3227JB2C [DBID]
ZINC00155602 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 434.5±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 216.6±29.3 °C
    Index of Refraction: 1.596
    Molar Refractivity: 57.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.32
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.14
    ACD/KOC (pH 5.5): 38.30
    ACD/LogD (pH 7.4): 0.38
    ACD/BCF (pH 7.4): 1.14
    ACD/KOC (pH 7.4): 38.30
    Polar Surface Area: 89 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 170.2±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-008  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  1326
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  831.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.363E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -8.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8002
   Biowin2 (Non-Linear Model)     :   0.9696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7753  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3792
   Biowin6 (MITI Non-Linear Model):   0.1873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5726
 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):  0.000424 Pa (3.18E-006 mm Hg)
  Log Koa (Koawin est  ): 8.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00708 
       Octanol/air (Koa) model:  7.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.204 
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  0.00591 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7847 E-12 cm3/molecule-sec
      Half-Life =     0.637 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.56
      Log Koc:  1.334 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.308E+006  hours   (3.045E+005 days)
    Half-Life from Model Lake : 7.972E+007  hours   (3.322E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00397         15.3         1000       
   Water     38.2            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr

    Click to predict properties on the Chemicalize site


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