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

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

  • Molecular FormulaC21H24N4O7S
  • Average mass476.503 Da
  • Monoisotopic mass476.136566 Da
  • ChemSpider ID2954558

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-(4-nitrophenyl)- [ACD/Index Name]
N-[3-(4,4-Dimethyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropyl]-4-methyl-N-(4-nitrophenyl)benzenesulfonamide [ACD/IUPAC Name]
N-[3-(4,4-Diméthyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropyl]-4-méthyl-N-(4-nitrophényl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-[3-(4,4-Dimethyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropyl]-4-methyl-N-(4-nitrophenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-4-methyl-N-(4-nitrophenyl)benzene-1-sulfonamide
N-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-4-methyl-N-(4-nitrophenyl)benzenesulfonamide
N-[3-(4,4-Dimethyl-2,5-dioxo-imidazolidin-1-yl)-2-hydroxy-propyl]-4-methyl-N-(4-nitro-phenyl)-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: 2.08
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.35
ACD/KOC (pH 5.5): 268.25
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.16
ACD/KOC (pH 7.4): 249.96
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 :   1.10E-019  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:  -17.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.437
      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  ): 19.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E+009 
       Octanol/air (Koa) model:  6.71E+006 
   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    :  687.9
      Log Koc:  2.837 

 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:  1.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.162E+016  hours   (4.841E+014 days)
    Half-Life from Model Lake : 1.267E+017  hours   (5.281E+015 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       0.0951          8.11         1000       
   Water     23.3            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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