ChemSpider 2D Image | N-{4-[(3-Ethoxypropyl)sulfamoyl]phenyl}-1-(2-furoyl)-4-piperidinecarboxamide | C22H29N3O6S

N-{4-[(3-Ethoxypropyl)sulfamoyl]phenyl}-1-(2-furoyl)-4-piperidinecarboxamide

  • Molecular FormulaC22H29N3O6S
  • Average mass463.547 Da
  • Monoisotopic mass463.177704 Da
  • ChemSpider ID17532625

More details:






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

4-Piperidinecarboxamide, N-[4-[[(3-ethoxypropyl)amino]sulfonyl]phenyl]-1-(2-furanylcarbonyl)- [ACD/Index Name]
N-{4-[(3-Ethoxypropyl)sulfamoyl]phenyl}-1-(2-furoyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-{4-[(3-Ethoxypropyl)sulfamoyl]phenyl}-1-(2-furoyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-{4-[(3-Éthoxypropyl)sulfamoyl]phényl}-1-(2-furoyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-{4-[(3-Ethoxypropyl)sulfamoyl]phenyl}-1-(2-furoyl)piperidine-4-carboxamide
1-(Furan-2-carbonyl)-piperidine-4-carboxylic acid [4-(3-ethoxy-propylsulfamoyl)-phenyl]-amide
897745-58-3 [RN]
MFCD08091482
N-(4-{[(3-ethoxypropyl)amino]sulfonyl}phenyl)[1-(2-furylcarbonyl)(4-piperidyl)]carboxamide
N-(4-{[(3-ethoxypropyl)amino]sulfonyl}phenyl)-1-(2-furoyl)piperidine-4-carboxamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.580
Molar Refractivity: 119.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.62
ACD/KOC (pH 5.5): 271.35
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.62
ACD/KOC (pH 7.4): 271.33
Polar Surface Area: 126 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 358.9±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-015  (Modified Grain method)
    Subcooled liquid VP: 1.75E-012 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):  47.12
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  252.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.718E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -15.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5998
   Biowin2 (Non-Linear Model)     :   0.1651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0577  (months      )
   Biowin4 (Primary Survey Model) :   3.5801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0652
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6411
 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):  2.33E-010 Pa (1.75E-012 mm Hg)
  Log Koa (Koawin est  ): 17.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+004 
       Octanol/air (Koa) model:  3.99E+004 
   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 = 103.0425 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3078
      Log Koc:  3.488 

 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 = 0.575 (BCF = 3.759)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.832E+014  hours   (7.634E+012 days)
    Half-Life from Model Lake : 1.999E+015  hours   (8.328E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       6.27e-005       2.49         1000       
   Water     31              1.44e+003    1000       
   Soil      68.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.6e+003 hr




                    

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