ChemSpider 2D Image | 2-Phthalimidoethanesulfonamide | C10H10N2O4S

2-Phthalimidoethanesulfonamide

  • Molecular FormulaC10H10N2O4S
  • Average mass254.262 Da
  • Monoisotopic mass254.036133 Da
  • ChemSpider ID86738

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

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethanesulfonamide [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)éthanesulfonamide [French] [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethansulfonamid [German] [ACD/IUPAC Name]
2-(1,3-Dioxoisoindolin-2-yl)ethanesulfonamide
231210 [Beilstein]
2H-Isoindole-2-ethanesulfonamide, 1,3-dihydro-1,3-dioxo- [ACD/Index Name]
2-Phthalimidoethanesulfonamide [ACD/IUPAC Name]
4443-23-6 [RN]
T56 BVNVJ C2SZW [WLN]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-ethanesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MY 103 [DBID]
MY-103 [DBID]
NSC 51711 [DBID]
NSC51711 [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: 476.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 242.1±29.3 °C
    Index of Refraction: 1.645
    Molar Refractivity: 59.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.36
    ACD/LogD (pH 5.5): 0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 31.90
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 31.86
    Polar Surface Area: 106 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 71.1±3.0 dyne/cm
    Molar Volume: 164.9±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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-010  (Modified Grain method)
    Subcooled liquid VP: 3.38E-008 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):  912
       log Kow used: 0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -10.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6265
   Biowin2 (Non-Linear Model)     :   0.3539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0874
   Biowin6 (MITI Non-Linear Model):   0.0300
 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):  4.51E-006 Pa (3.38E-008 mm Hg)
  Log Koa (Koawin est  ): 10.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  0.00863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.408 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4202 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.363 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.1
      Log Koc:  1.400 

 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: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+009  hours   (4.55E+007 days)
    Half-Life from Model Lake : 1.191E+010  hours   (4.963E+008 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       0.000443        8.73         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 983 hr

    Click to predict properties on the Chemicalize site


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