ChemSpider 2D Image | 1-Benzenesulfonyl-3-methanesulfonyl-imidazolidine | C10H14N2O4S2

1-Benzenesulfonyl-3-methanesulfonyl-imidazolidine

  • Molecular FormulaC10H14N2O4S2
  • Average mass290.359 Da
  • Monoisotopic mass290.039490 Da
  • ChemSpider ID932289

More details:

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

1-(Methylsulfonyl)-3-(phenylsulfonyl)imidazolidin [German] [ACD/IUPAC Name]
1-(Methylsulfonyl)-3-(phenylsulfonyl)imidazolidine [ACD/IUPAC Name]
1-(Méthylsulfonyl)-3-(phénylsulfonyl)imidazolidine [French] [ACD/IUPAC Name]
1-Benzenesulfonyl-3-methanesulfonyl-imidazolidine
Imidazolidine, 1-(methylsulfonyl)-3-(phenylsulfonyl)- [ACD/Index Name]
1-(BENZENESULFONYL)-3-METHANESULFONYLIMIDAZOLIDINE

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

BAS 08977960 [DBID]
ZINC00814292 [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: 470.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.4±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 68.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.82
ACD/KOC (pH 5.5): 53.52
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.82
ACD/KOC (pH 7.4): 53.52
Polar Surface Area: 92 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 189.6±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-008  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  1220
       log Kow used: -0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -5.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7374
   Biowin2 (Non-Linear Model)     :   0.6648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5795  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0510
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1375
 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):  0.000184 Pa (1.38E-006 mm Hg)
  Log Koa (Koawin est  ): 5.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0163 
       Octanol/air (Koa) model:  7.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.371 
       Mackay model           :  0.566 
       Octanol/air (Koa) model:  6.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.8535 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.920 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  560
      Log Koc:  2.748 

 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.545E+004  hours   (1060 days)
    Half-Life from Model Lake : 2.778E+005  hours   (1.157E+004 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       0.227           3.84         1000       
   Water     51.7            900          1000       
   Soil      48              1.8e+003     1000       
   Sediment  0.0998          8.1e+003     0          
     Persistence Time: 652 hr

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