N-[3-(4,4-Dimethyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide

Molecular FormulaC₂₂H₂₇N₃O₆S
Average mass461.531 Da
Monoisotopic mass461.162048 Da
ChemSpider ID2386213

More details:

Names and Synonyms
Database ID(s)

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

Benzenesulfonamide, N-[3-(4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methyl- [ACD/Index Name]

benzenesulfonamide, N-[3-(4,5-dihydro-2-hydroxy-4,4-dimethyl-5-oxo-1H-imidazol-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methyl-

N-[3-(4,4-Dimethyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide [ACD/IUPAC Name]

N-[3-(4,4-Diméthyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropyl]-N-(4-méthoxyphényl)-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]

N-[3-(4,4-Dimethyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]

N-[3-(4,4-Dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide

301173-04-6 [RN]

N-[2-hydroxy-3-(2-hydroxy-4,4-dimethyl-5-oxo-4,5-dihydro-1H-imidazol-1-yl)propyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide

N-[2-Hydroxy-3-(2-hydroxy-4,4-dimethyl-5-oxo-4,5-dihydro-imidazol-1-yl)-propyl]-N-(4-methoxy-phenyl)-4-methyl-benzenesulfonamide

N-[3-(4,4-Dimethyl-2,5-dioxo-imidazolidin-1-yl)-2-hydroxy-propyl]-N-(4-methoxy-phenyl)-4-methyl-benzenesulfonamide

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

BAS 01812661 [DBID]

BIM-0000615.P001 [DBID]

CBMicro_000390 [DBID]

MLS000523339 [DBID]

SMR000123317 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.595
Molar Refractivity:	119.4±0.4 cm³
#H bond acceptors:	9
#H bond donors:	2
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	0.89
ACD/LogD (pH 5.5):	1.64
ACD/BCF (pH 5.5):	10.42
ACD/KOC (pH 5.5):	186.22
ACD/LogD (pH 7.4):	1.61
ACD/BCF (pH 7.4):	9.72
ACD/KOC (pH 7.4):	173.76
Polar Surface Area:	125 Å²
Polarizability:	47.3±0.5 10^-24cm³
Surface Tension:	52.8±3.0 dyne/cm
Molar Volume:	351.5±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-020  (Modified Grain method)
    Subcooled liquid VP: 1.04E-016 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):  12.2
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.773E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -16.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6892
   Biowin2 (Non-Linear Model)     :   0.2100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9941  (months      )
   Biowin4 (Primary Survey Model) :   3.1665  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0803
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6752
 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):  1.39E-014 Pa (1.04E-016 mm Hg)
  Log Koa (Koawin est  ): 18.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+008 
       Octanol/air (Koa) model:  8.28E+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 =  42.1706 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.044 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    :  424.6
      Log Koc:  2.628 

 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 = 0.466 (BCF = 2.922)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.577E+014  hours   (3.157E+013 days)
    Half-Life from Model Lake : 8.266E+015  hours   (3.444E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.0853          6.09         1000       
   Water     19              1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 1.72e+003 hr

Click to predict properties on the Chemicalize site

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N-[3-(4,4-Dimethyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide

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