ChemSpider 2D Image | N-(2-Phenylethyl)-2-{[4-(1-pyrrolidinylsulfonyl)benzoyl]amino}benzamide | C26H27N3O4S

N-(2-Phenylethyl)-2-{[4-(1-pyrrolidinylsulfonyl)benzoyl]amino}benzamide

  • Molecular FormulaC26H27N3O4S
  • Average mass477.575 Da
  • Monoisotopic mass477.172241 Da
  • ChemSpider ID3245507

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

Benzamide, N-(2-phenylethyl)-2-[[4-(1-pyrrolidinylsulfonyl)benzoyl]amino]- [ACD/Index Name]
N-(2-Phenylethyl)-2-{[4-(1-pyrrolidinylsulfonyl)benzoyl]amino}benzamid [German] [ACD/IUPAC Name]
N-(2-Phenylethyl)-2-{[4-(1-pyrrolidinylsulfonyl)benzoyl]amino}benzamide [ACD/IUPAC Name]
N-(2-Phényléthyl)-2-{[4-(1-pyrrolidinylsulfonyl)benzoyl]amino}benzamide [French] [ACD/IUPAC Name]
N-(2-Phenylethyl)-2-{[4-(pyrrolidin-1-ylsulfonyl)benzoyl]amino}benzamide
695199-36-1 [RN]
MFCD03855479
N-(2-phenylethyl)-2-({[4-(pyrrolidin-1-ylsulfonyl)phenyl]carbonyl}amino)benzamide
N-(2-phenylethyl)-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzamide
N-(2-phenylethyl)-2-[4-(pyrrolidine-1-sulfonyl)benzamido]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3316/0140985 [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: 1.643
    Molar Refractivity: 131.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 581.16
    ACD/KOC (pH 5.5): 3313.49
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 581.15
    ACD/KOC (pH 7.4): 3313.42
    Polar Surface Area: 104 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 60.0±3.0 dyne/cm
    Molar Volume: 363.5±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  743.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-018  (Modified Grain method)
    Subcooled liquid VP: 1.14E-014 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):  0.1057
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.663E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -14.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1232
   Biowin2 (Non-Linear Model)     :   0.9818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9825  (months      )
   Biowin4 (Primary Survey Model) :   3.5059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2759
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8979
 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):  1.52E-012 Pa (1.14E-014 mm Hg)
  Log Koa (Koawin est  ): 19.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+006 
       Octanol/air (Koa) model:  4.88E+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 =  43.3871 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.958 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    :  8.301E+004
      Log Koc:  4.919 

 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 = 2.883 (BCF = 764)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.326E+013  hours   (9.693E+011 days)
    Half-Life from Model Lake : 2.538E+014  hours   (1.057E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0331          5.92         1000       
   Water     8.23            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  11.5            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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