ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-[(2-nitrophenyl)sulfonyl]-4-piperidinecarboxamide | C20H21N3O7S

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-[(2-nitrophenyl)sulfonyl]-4-piperidinecarboxamide

  • Molecular FormulaC20H21N3O7S
  • Average mass447.462 Da
  • Monoisotopic mass447.110016 Da
  • ChemSpider ID17526901

More details:

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

4-Piperidinecarboxamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-nitrophenyl)sulfonyl]- [ACD/Index Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-[(2-nitrophenyl)sulfonyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-[(2-nitrophenyl)sulfonyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-[(2-nitrophényl)sulfonyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(2-Nitro-benzenesulfonyl)-piperidine-4-carboxylic acid (2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide
905796-41-0 [RN]
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-nitrophenyl)sulfonylpiperidine-4-carboxamide
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-nitrophenyl)sulfonyl]piperidine-4-carboxamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.646
    Molar Refractivity: 110.4±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.82
    ACD/KOC (pH 5.5): 627.29
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.82
    ACD/KOC (pH 7.4): 627.32
    Polar Surface Area: 139 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 67.2±3.0 dyne/cm
    Molar Volume: 304.1±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-015  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  233.3
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6169 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.502E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -15.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2551
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9692  (months      )
   Biowin4 (Primary Survey Model) :   3.2797  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4948
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7433
 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):  5.47E-010 Pa (4.1E-012 mm Hg)
  Log Koa (Koawin est  ): 15.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E+003 
       Octanol/air (Koa) model:  1.32E+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 = 268.7756 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.653 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   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    :  1155
      Log Koc:  3.063 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.425E+013  hours   (3.51E+012 days)
    Half-Life from Model Lake : 9.191E+014  hours   (3.83E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.25e-005       0.809        1000       
   Water     47.3            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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