ChemSpider 2D Image | 2-(1,3-dioxoisoindolin-2-yl)ethanesulfonic acid | C10H9NO5S

2-(1,3-dioxoisoindolin-2-yl)ethanesulfonic acid

  • Molecular FormulaC10H9NO5S
  • Average mass255.247 Da
  • Monoisotopic mass255.020142 Da
  • ChemSpider ID377281

More details:

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

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethanesulfonic acid [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethansulfonsäure [German] [ACD/IUPAC Name]
2-(1,3-dioxoisoindolin-2-yl)ethanesulfonic acid
2H-Isoindole-2-ethanesulfonic acid, 1,3-dihydro-1,3-dioxo- [ACD/Index Name]
4443-24-7 [RN]
Acide 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)éthanesulfonique [French] [ACD/IUPAC Name]
[4443-24-7] [RN]
1,3-dihydro-1,3-dioxo-2H-Isoindole-2-ethanesulfonic acid
160968-99-0 [RN]
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-ethanesulfonic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01968463 [DBID]
CCRIS 4693 [DBID]
NSC190757 [DBID]
NSC403686 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 57.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.24
ACD/LogD (pH 5.5): -4.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 74.3±3.0 dyne/cm
Molar Volume: 158.7±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) =  -1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-013  (Modified Grain method)
    Subcooled liquid VP: 5.38E-011 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):  2.408e+005
       log Kow used: -1.21 (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:
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.053E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.21  (KowWin est)
  Log Kaw used:  -12.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7344
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8277  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0845
   Biowin6 (MITI Non-Linear Model):   0.0292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5063
 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):  7.17E-009 Pa (5.38E-011 mm Hg)
  Log Koa (Koawin est  ): 11.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  418 
       Octanol/air (Koa) model:  0.0726 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7482 E-12 cm3/molecule-sec
      Half-Life =     0.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.834E+011  hours   (7.642E+009 days)
    Half-Life from Model Lake : 2.001E+012  hours   (8.337E+010 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       0.00287         11.8         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr

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