ChemSpider 2D Image | 3-Chloro-4-(3-methyl-5-oxo-1-imidazolidinyl)benzenesulfonamide | C10H12ClN3O3S

3-Chloro-4-(3-methyl-5-oxo-1-imidazolidinyl)benzenesulfonamide

  • Molecular FormulaC10H12ClN3O3S
  • Average mass289.739 Da
  • Monoisotopic mass289.028778 Da
  • ChemSpider ID2312169

More details:

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

3-Chlor-4-(3-methyl-5-oxo-1-imidazolidinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
3-Chloro-4-(3-methyl-5-oxo-1-imidazolidinyl)benzenesulfonamide [ACD/IUPAC Name]
3-Chloro-4-(3-méthyl-5-oxo-1-imidazolidinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 3-chloro-4-(3-methyl-5-oxo-1-imidazolidinyl)- [ACD/Index Name]
1-(2-Chloro-4-sulfamoylphenyl)-3-methyl-5-imidazolidinone
3-Chloro-4-(3-methyl-5-oxoimidazolidin-1-yl)benzenesulfonamide
65615-00-1 [RN]

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

BRN 0678129 [DBID]
GS 486 [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: 575.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 302.0±32.9 °C
Index of Refraction: 1.629
Molar Refractivity: 68.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.68
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.41
Polar Surface Area: 92 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 192.4±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) =  -0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-009  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  3662
       log Kow used: -0.85 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.924E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.85  (KowWin est)
  Log Kaw used:  -9.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4321
   Biowin2 (Non-Linear Model)     :   0.0658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0433  (months      )
   Biowin4 (Primary Survey Model) :   3.1818  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0373
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8148
 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):  4.36E-005 Pa (3.27E-007 mm Hg)
  Log Koa (Koawin est  ): 8.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0688 
       Octanol/air (Koa) model:  0.000111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.713 
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  0.00882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.0018 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.8
      Log Koc:  2.045 

 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: -0.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+008  hours   (5.442E+006 days)
    Half-Life from Model Lake : 1.425E+009  hours   (5.937E+007 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       0.000397        2.7          1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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