ChemSpider 2D Image | N-[5-(Diethylsulfamoyl)-2-methoxyphenyl]-1-(2-furoyl)-4-piperidinecarboxamide | C22H29N3O6S

N-[5-(Diethylsulfamoyl)-2-methoxyphenyl]-1-(2-furoyl)-4-piperidinecarboxamide

  • Molecular FormulaC22H29N3O6S
  • Average mass463.547 Da
  • Monoisotopic mass463.177704 Da
  • ChemSpider ID17532622

More details:






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

4-Piperidinecarboxamide, N-[5-[(diethylamino)sulfonyl]-2-methoxyphenyl]-1-(2-furanylcarbonyl)- [ACD/Index Name]
N-[5-(Diethylsulfamoyl)-2-methoxyphenyl]-1-(2-furoyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-[5-(Diethylsulfamoyl)-2-methoxyphenyl]-1-(2-furoyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-[5-(Diéthylsulfamoyl)-2-méthoxyphényl]-1-(2-furoyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-[5-(Diethylsulfamoyl)-2-methoxyphenyl]-1-(2-furoyl)piperidine-4-carboxamide
1-(Furan-2-carbonyl)-piperidine-4-carboxylic acid (5-diethylsulfamoyl-2-methoxy-phenyl)-amide
897739-46-7 [RN]
MFCD08091456
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1-(furan-2-ylcarbonyl)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: 1.582
Molar Refractivity: 119.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.37
ACD/KOC (pH 5.5): 491.19
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.37
ACD/KOC (pH 7.4): 491.20
Polar Surface Area: 118 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 358.5±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-015  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  46.83
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.952E-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:  -14.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0791
   Biowin2 (Non-Linear Model)     :   0.9830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0082  (months      )
   Biowin4 (Primary Survey Model) :   3.6669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0223
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3216
 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):  4.4E-010 Pa (3.3E-012 mm Hg)
  Log Koa (Koawin est  ): 16.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E+003 
       Octanol/air (Koa) model:  4.78E+003 
   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 =  93.4434 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.374 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    :  8631
      Log Koc:  3.936 

 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 = 0.578 (BCF = 3.78)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.192E+013  hours   (9.134E+011 days)
    Half-Life from Model Lake : 2.392E+014  hours   (9.965E+012 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       0.000269        2.75         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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