ChemSpider 2D Image | 1-{2-Isopropyl-3-[(4-methylphenyl)sulfonyl]-1-imidazolidinyl}-2-(1-pyrrolidinyl)ethanone | C19H29N3O3S

1-{2-Isopropyl-3-[(4-methylphenyl)sulfonyl]-1-imidazolidinyl}-2-(1-pyrrolidinyl)ethanone

  • Molecular FormulaC19H29N3O3S
  • Average mass379.517 Da
  • Monoisotopic mass379.192963 Da
  • ChemSpider ID4393825

More details:

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

1-{2-Isopropyl-3-[(4-methylphenyl)sulfonyl]-1-imidazolidinyl}-2-(1-pyrrolidinyl)ethanon [German] [ACD/IUPAC Name]
1-{2-Isopropyl-3-[(4-methylphenyl)sulfonyl]-1-imidazolidinyl}-2-(1-pyrrolidinyl)ethanone [ACD/IUPAC Name]
1-{2-Isopropyl-3-[(4-méthylphényl)sulfonyl]-1-imidazolidinyl}-2-(1-pyrrolidinyl)éthanone [French] [ACD/IUPAC Name]
1-{2-Isopropyl-3-[(4-methylphenyl)sulfonyl]imidazolidin-1-yl}-2-(pyrrolidin-1-yl)ethanone
Ethanone, 1-[2-(1-methylethyl)-3-[(4-methylphenyl)sulfonyl]-1-imidazolidinyl]-2-(1-pyrrolidinyl)- [ACD/Index Name]
1-[2-ISOPROPYL-3-(4-METHYLBENZENESULFONYL)IMIDAZOLIDIN-1-YL]-2-(PYRROLIDIN-1-YL)ETHANONE
1-[2-Isopropyl-3-(toluene-4-sulfonyl)-imidazolidin-1-yl]-2-pyrrolidin-1-yl-ethanone
1-[3-(4-METHYLBENZENESULFONYL)-2-(PROPAN-2-YL)IMIDAZOLIDIN-1-YL]-2-(PYRROLIDIN-1-YL)ETHAN-1-ONE
1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-pyrrolidin-1-ylethanone
1-{2-(methylethyl)-3-[(4-methylphenyl)sulfonyl]imidazolidinyl}-2-pyrrolidinyle than-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1441/0063868 [DBID]
EU-0004573 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 538.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.5±32.9 °C
    Index of Refraction: 1.574
    Molar Refractivity: 103.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): -0.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 3.16
    ACD/KOC (pH 7.4): 36.75
    Polar Surface Area: 69 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 313.5±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-010  (Modified Grain method)
    Subcooled liquid VP: 1.95E-008 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):  239.9
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2052.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.809E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -9.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6264
   Biowin2 (Non-Linear Model)     :   0.2083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9766  (months      )
   Biowin4 (Primary Survey Model) :   3.1491  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1704
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5398
 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):  2.6E-006 Pa (1.95E-008 mm Hg)
  Log Koa (Koawin est  ): 11.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  0.0402 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.0271 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.84E+004
      Log Koc:  4.584 

 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 = 0.411 (BCF = 2.577)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.768E+008  hours   (1.154E+007 days)
    Half-Life from Model Lake :  3.02E+009  hours   (1.258E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00244         1.47         1000       
   Water     36.1            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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