ChemSpider 2D Image | 3-Methyl-4-(5-oxo-3-phenyl-1-imidazolidinyl)benzenesulfonamide | C16H17N3O3S

3-Methyl-4-(5-oxo-3-phenyl-1-imidazolidinyl)benzenesulfonamide

  • Molecular FormulaC16H17N3O3S
  • Average mass331.389 Da
  • Monoisotopic mass331.099060 Da
  • ChemSpider ID2304318

More details:

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

3-Methyl-4-(5-oxo-3-phenyl-1-imidazolidinyl)benzenesulfonamide [ACD/IUPAC Name]
3-Méthyl-4-(5-oxo-3-phényl-1-imidazolidinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
3-Methyl-4-(5-oxo-3-phenyl-1-imidazolidinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 3-methyl-4-(5-oxo-3-phenyl-1-imidazolidinyl)- [ACD/Index Name]
1-(2-Methyl-4-sulfamoylphenyl)-3-phenyl-5-imidazolidinone
3-Methyl-4-(5-oxo-3-phenylimidazolidin-1-yl)benzenesulfonamide
53297-82-8 [RN]

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

BRN 0763458 [DBID]
GS 332 [DBID]
S 332 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 668.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 358.3±34.3 °C
Index of Refraction: 1.654
Molar Refractivity: 88.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.94
ACD/KOC (pH 5.5): 109.14
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.93
ACD/KOC (pH 7.4): 108.99
Polar Surface Area: 92 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 240.9±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-011  (Modified Grain method)
    Subcooled liquid VP: 7.33E-009 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):  778.1
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  801.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.105E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -8.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7774
   Biowin2 (Non-Linear Model)     :   0.7591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1050  (months      )
   Biowin4 (Primary Survey Model) :   3.2234  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0853
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9637
 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):  9.77E-007 Pa (7.33E-009 mm Hg)
  Log Koa (Koawin est  ): 10.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07 
       Octanol/air (Koa) model:  0.00348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.218 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.9069 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3441
      Log Koc:  3.537 

 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 = 0.213 (BCF = 1.634)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.992E+007  hours   (1.663E+006 days)
    Half-Life from Model Lake : 4.355E+008  hours   (1.814E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0298          1.45         1000       
   Water     43              1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  0.0966          1.3e+004     0          
     Persistence Time: 1.09e+003 hr

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