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Search term: PBOCUGIICOKFBD (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-{4-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-4-oxobutyl}-N-(3-chlorophenyl)methanesulfonamide | C23H28ClN3O5S

N-{4-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-4-oxobutyl}-N-(3-chlorophenyl)methanesulfonamide

  • Molecular FormulaC23H28ClN3O5S
  • Average mass494.004 Da
  • Monoisotopic mass493.143829 Da
  • ChemSpider ID17528780

More details:

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

Methanesulfonamide, N-[4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-4-oxobutyl]-N-(3-chlorophenyl)- [ACD/Index Name]
N-{4-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-4-oxobutyl}-N-(3-chlorophenyl)methanesulfonamide [ACD/IUPAC Name]
N-{4-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-4-oxobutyl}-N-(3-chlorophényl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-{4-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-4-oxobutyl}-N-(3-chlorphenyl)methansulfonamid [German] [ACD/IUPAC Name]
905803-18-1 [RN]
N-[4-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-4-oxo-butyl]-N-(3-chloro-phenyl)-methanesulfonamide
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-N-(3-chlorophenyl)methanesulfonamide
N-{4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl}-N-(3-chlorophenyl)methanesulfonamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 667.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.1±3.0 kJ/mol
    Flash Point: 357.4±34.3 °C
    Index of Refraction: 1.630
    Molar Refractivity: 127.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 28.48
    ACD/KOC (pH 5.5): 285.87
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.67
    ACD/KOC (pH 7.4): 779.66
    Polar Surface Area: 88 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 357.7±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-014  (Modified Grain method)
    Subcooled liquid VP: 2.55E-011 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):  14.9
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3343.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.421E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -14.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3599
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5745  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8676  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3585
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9014
 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):  3.4E-009 Pa (2.55E-011 mm Hg)
  Log Koa (Koawin est  ): 16.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  882 
       Octanol/air (Koa) model:  6.17E+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 = 420.0715 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.333 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 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    :  1099
      Log Koc:  3.041 

 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 = 0.851 (BCF = 7.096)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.305E+013  hours   (5.438E+011 days)
    Half-Life from Model Lake : 1.424E+014  hours   (5.933E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       2.9e-005        0.503        1000       
   Water     23.1            4.32e+003    1000       
   Soil      76.8            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 3.03e+003 hr

    Click to predict properties on the Chemicalize site


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