ChemSpider 2D Image | N-{2-[(2-Phenoxyethyl)carbamoyl]phenyl}-1-(phenylsulfonyl)prolinamide | C26H27N3O5S

N-{2-[(2-Phenoxyethyl)carbamoyl]phenyl}-1-(phenylsulfonyl)prolinamide

  • Molecular FormulaC26H27N3O5S
  • Average mass493.575 Da
  • Monoisotopic mass493.167145 Da
  • ChemSpider ID2234289

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

2-Pyrrolidinecarboxamide, N-[2-[[(2-phenoxyethyl)amino]carbonyl]phenyl]-1-(phenylsulfonyl)- [ACD/Index Name]
N-{2-[(2-Phenoxyethyl)carbamoyl]phenyl}-1-(phenylsulfonyl)prolinamid [German] [ACD/IUPAC Name]
N-{2-[(2-Phenoxyethyl)carbamoyl]phenyl}-1-(phenylsulfonyl)prolinamide [ACD/IUPAC Name]
N-{2-[(2-Phénoxyéthyl)carbamoyl]phényl}-1-(phénylsulfonyl)prolinamide [French] [ACD/IUPAC Name]
1-(benzenesulfonyl)-N-[2-(2-phenoxyethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
1-(benzenesulfonyl)-N-{2-[(2-phenoxyethyl)carbamoyl]phenyl}pyrrolidine-2-carboxamide
1009053-21-7 [RN]
AC1MGINP
AGN-PC-0KN36A
AKOS003403367
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/42575336 [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: 1.637
    Molar Refractivity: 133.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 561.82
    ACD/KOC (pH 5.5): 3234.20
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 561.82
    ACD/KOC (pH 7.4): 3234.20
    Polar Surface Area: 113 Å2
    Polarizability: 52.8±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 370.9±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  752.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-018  (Modified Grain method)
    Subcooled liquid VP: 6.62E-015 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):  0.5737
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.615E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -15.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3210
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9859  (months      )
   Biowin4 (Primary Survey Model) :   3.6334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0223
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2899
 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):  8.83E-013 Pa (6.62E-015 mm Hg)
  Log Koa (Koawin est  ): 18.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E+006 
       Octanol/air (Koa) model:  1.29E+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 =  80.4120 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.596 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    :  8.703E+004
      Log Koc:  4.940 

 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 = 2.129 (BCF = 134.5)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.994E+013  hours   (2.498E+012 days)
    Half-Life from Model Lake : 6.539E+014  hours   (2.725E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.0253          3.19         1000       
   Water     10.4            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  1.37            1.3e+004     0          
     Persistence Time: 2.36e+003 hr

    Click to predict properties on the Chemicalize site


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