ChemSpider 2D Image | 2-(Methylsulfonyl)-1H-isoindole-1,3(2H)-dione | C9H7NO4S

2-(Methylsulfonyl)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC9H7NO4S
  • Average mass225.221 Da
  • Monoisotopic mass225.009583 Da
  • ChemSpider ID269360

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(methylsulfonyl)- [ACD/Index Name]
2-(Methylsulfonyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(Methylsulfonyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(Méthylsulfonyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
1H-ISOINDOLE-1,3(2H)-DIONE,2-(METHYLSULFONYL)-
2-(Methanesulfonyl)-1H-isoindole-1,3(2H)-dione
25417-44-1 [RN]
2-methanesulfonyl-2,3-dihydro-1H-isoindole-1,3-dione
MFCD20127560

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

NSC197098 [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: 413.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.8±24.0 °C
Index of Refraction: 1.653
Molar Refractivity: 51.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.89
ACD/KOC (pH 5.5): 108.48
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.89
ACD/KOC (pH 7.4): 108.48
Polar Surface Area: 80 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 71.1±5.0 dyne/cm
Molar Volume: 140.8±5.0 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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-009  (Modified Grain method)
    Subcooled liquid VP: 3.9E-007 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):  3907
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1867.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.347E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -6.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6403
   Biowin2 (Non-Linear Model)     :   0.4528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0754
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  5.2E-005 Pa (3.9E-007 mm Hg)
  Log Koa (Koawin est  ): 7.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0577 
       Octanol/air (Koa) model:  1.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.676 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  0.000901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8100 E-12 cm3/molecule-sec
      Half-Life =     0.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.15
      Log Koc:  1.006 

 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 = 0.127 (BCF = 1.339)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.404E+005  hours   (5848 days)
    Half-Life from Model Lake : 1.531E+006  hours   (6.381E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.204           15.3         1000       
   Water     41.4            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 934 hr

Click to predict properties on the Chemicalize site


Advertisement