ChemSpider 2D Image | 1-(Dibenzo[b,d]furan-2-ylsulfonyl)-N,N-diethyl-4-piperidinecarboxamide | C22H26N2O4S

1-(Dibenzo[b,d]furan-2-ylsulfonyl)-N,N-diethyl-4-piperidinecarboxamide

  • Molecular FormulaC22H26N2O4S
  • Average mass414.518 Da
  • Monoisotopic mass414.161316 Da
  • ChemSpider ID2193136

More details:

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

1-(Dibenzo[b,d]furan-2-ylsulfonyl)-N,N-diethyl-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(Dibenzo[b,d]furan-2-ylsulfonyl)-N,N-diethyl-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(Dibenzo[b,d]furan-2-ylsulfonyl)-N,N-diéthyl-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-(2-dibenzofuranylsulfonyl)-N,N-diethyl- [ACD/Index Name]
[1-(dibenzo[b,d]furan-2-ylsulfonyl)(4-piperidyl)]-N,N-diethylcarboxamide
1-(dibenzo[b,d]furan-2-ylsulfonyl)-N,N-diethylpiperidine-4-carboxamide
1-dibenzofuran-2-ylsulfonyl-N,N-diethyl-isonipecotamide
1-dibenzofuran-2-ylsulfonyl-N,N-diethylpiperidine-4-carboxamide
433326-37-5 [RN]
AC1MFHXN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/40775919 [DBID]
MLS000112959 [DBID]
SMR000108866 [DBID]
ZINC04418940 [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: 607.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 321.0±34.3 °C
    Index of Refraction: 1.630
    Molar Refractivity: 115.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 564.86
    ACD/KOC (pH 5.5): 3246.68
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 564.86
    ACD/KOC (pH 7.4): 3246.68
    Polar Surface Area: 79 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 323.8±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-012  (Modified Grain method)
    Subcooled liquid VP: 3.23E-010 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):  0.0664
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -12.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8923
   Biowin2 (Non-Linear Model)     :   0.8872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1708  (months      )
   Biowin4 (Primary Survey Model) :   3.5322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0493
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7696
 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):  4.31E-008 Pa (3.23E-010 mm Hg)
  Log Koa (Koawin est  ): 16.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.7 
       Octanol/air (Koa) model:  3.33E+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 =  59.7901 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.147 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    :  6.814E+005
      Log Koc:  5.833 

 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 = 2.423 (BCF = 264.8)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.759E+010  hours   (2.399E+009 days)
    Half-Life from Model Lake : 6.282E+011  hours   (2.618E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.000438        4.29         1000       
   Water     8.43            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.93            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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