ChemSpider 2D Image | 1-(4-Ethylphenyl)-5-oxo-N-{4-[(tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}-3-pyrrolidinecarboxamide | C24H29N3O5S

1-(4-Ethylphenyl)-5-oxo-N-{4-[(tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}-3-pyrrolidinecarboxamide

  • Molecular FormulaC24H29N3O5S
  • Average mass471.569 Da
  • Monoisotopic mass471.182800 Da
  • ChemSpider ID4998002

More details:

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

1-(4-Ethylphenyl)-5-oxo-N-{4-[(tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-(4-Ethylphenyl)-5-oxo-N-{4-[(tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(4-Éthylphényl)-5-oxo-N-{4-[(tétrahydro-2-furanylméthyl)sulfamoyl]phényl}-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-(4-ethylphenyl)-5-oxo-N-[4-[[[(tetrahydro-2-furanyl)methyl]amino]sulfonyl]phenyl]- [ACD/Index Name]
1-(4-ETHYLPHENYL)-5-OXO-N-(4-{[(OXOLAN-2-YL)METHYL]SULFAMOYL}PHENYL)PYRROLIDINE-3-CARBOXAMIDE
1-(4-ethylphenyl)-5-oxo-N-(4-{[(tetrahydrofuran-2-ylmethyl)amino]sulfonyl}phenyl)pyrrolidine-3-carboxamide
1-(4-ethylphenyl)-5-oxo-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
1-(4-ETHYLPHENYL)-5-OXO-N-{4-[(OXOLAN-2-YLMETHYL)SULFAMOYL]PHENYL}PYRROLIDINE-3-CARBOXAMIDE
1-(4-ethylphenyl)-5-oxo-N-{4-[(tetrahydrofuran-2-ylmethyl)sulfamoyl]phenyl}pyrrolidine-3-carboxamide
1-(4-Ethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid {4-[(tetrahydro-furan-2-ylmethyl)-sulfamoyl]-phenyl}-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13782242 [DBID]

    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: 1.614
    Molar Refractivity: 124.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.76
    ACD/KOC (pH 5.5): 602.93
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.74
    ACD/KOC (pH 7.4): 602.72
    Polar Surface Area: 113 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 358.2±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-017  (Modified Grain method)
    Subcooled liquid VP: 1.26E-013 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):  6.514
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.097E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -15.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6507
   Biowin2 (Non-Linear Model)     :   0.2391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9651  (months      )
   Biowin4 (Primary Survey Model) :   3.5000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2527
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0169
 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):  1.68E-011 Pa (1.26E-013 mm Hg)
  Log Koa (Koawin est  ): 18.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+005 
       Octanol/air (Koa) model:  6.34E+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 =  64.7618 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.982 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    :  1.739E+004
      Log Koc:  4.240 

 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 = 1.304 (BCF = 20.14)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.372E+014  hours   (1.405E+013 days)
    Half-Life from Model Lake : 3.679E+015  hours   (1.533E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.000352        3.96         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

    Click to predict properties on the Chemicalize site


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