ChemSpider 2D Image | N-[3-(4,4-Dimethyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropyl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide | C21H24N4O7S

N-[3-(4,4-Dimethyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropyl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide

  • Molecular FormulaC21H24N4O7S
  • Average mass476.503 Da
  • Monoisotopic mass476.136566 Da
  • ChemSpider ID2158681

More details:

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

Benzenesulfonamide, N-[3-(4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropyl]-4-methyl-N-(2-nitrophenyl)- [ACD/Index Name]
N-[3-(4,4-Dimethyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropyl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide [ACD/IUPAC Name]
N-[3-(4,4-Diméthyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropyl]-4-méthyl-N-(2-nitrophényl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-[3-(4,4-Dimethyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropyl]-4-methyl-N-(2-nitrophenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
312598-21-3 [RN]
N-[2-hydroxy-3-(2-hydroxy-4,4-dimethyl-5-oxo-4,5-dihydro-1H-imidazol-1-yl)propyl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide
N-[2-Hydroxy-3-(2-hydroxy-4,4-dimethyl-5-oxo-4,5-dihydro-imidazol-1-yl)-propyl]-4-methyl-N-(2-nitro-phenyl)-benzenesulfonamide
N-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.619
    Molar Refractivity: 119.1±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 14.04
    ACD/KOC (pH 5.5): 230.52
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.08
    ACD/KOC (pH 7.4): 214.89
    Polar Surface Area: 161 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 339.3±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  730.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-021  (Modified Grain method)
    Subcooled liquid VP: 9.5E-018 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):  6.7
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.174E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -16.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2451
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8496  (months      )
   Biowin4 (Primary Survey Model) :   2.9594  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5081
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9877
 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):  1.27E-015 Pa (9.5E-018 mm Hg)
  Log Koa (Koawin est  ): 18.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E+009 
       Octanol/air (Koa) model:  3.05E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6437 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  702.2
      Log Koc:  2.846 

 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 = 0.263 (BCF = 1.833)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.281E+014  hours   (2.201E+013 days)
    Half-Life from Model Lake : 5.761E+015  hours   (2.401E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.189           8.11         1000       
   Water     25.3            1.44e+003    1000       
   Soil      74.4            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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