ChemSpider 2D Image | 4-(1,3-Benzodioxol-5-ylcarbonyl)-N,N-dimethyl-1-piperazinesulfonamide | C14H19N3O5S

4-(1,3-Benzodioxol-5-ylcarbonyl)-N,N-dimethyl-1-piperazinesulfonamide

  • Molecular FormulaC14H19N3O5S
  • Average mass341.383 Da
  • Monoisotopic mass341.104553 Da
  • ChemSpider ID4993941

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

1-Piperazinesulfonamide, 4-(1,3-benzodioxol-5-ylcarbonyl)-N,N-dimethyl- [ACD/Index Name]
4-(1,3-Benzodioxol-5-ylcarbonyl)-N,N-dimethyl-1-piperazinesulfonamide [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-ylcarbonyl)-N,N-diméthyl-1-pipérazinesulfonamide [French] [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-ylcarbonyl)-N,N-dimethyl-1-piperazinsulfonamid [German] [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-ylcarbonyl)-N,N-dimethylpiperazine-1-sulfonamide
4-(Benzo[1,3]dioxole-5-carbonyl)-piperazine-1-sulfonic acid dimethylamide
2H-benzo[3,4-d]1,3-dioxolan-5-yl 4-[(dimethylamino)sulfonyl]piperazinyl ketone
4-(1,3-benzodioxole-5-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
4-(2H-1,3-benzodioxole-5-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
4-(benzo[d][1,3]dioxole-5-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-124/43383516 [DBID]
ASN 12914964 [DBID]
ZINC04937538 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 549.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 285.8±30.1 °C
    Index of Refraction: 1.645
    Molar Refractivity: 83.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -2.02
    ACD/LogD (pH 5.5): -0.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.38
    ACD/LogD (pH 7.4): -0.74
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.38
    Polar Surface Area: 88 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 69.0±5.0 dyne/cm
    Molar Volume: 231.2±5.0 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) =  -1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 8.79E-008 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):  6297
       log Kow used: -1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.203E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.48  (KowWin est)
  Log Kaw used:  -13.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1005
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0559
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2261
 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):  1.17E-005 Pa (8.79E-008 mm Hg)
  Log Koa (Koawin est  ): 11.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.256 
       Octanol/air (Koa) model:  0.104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.8648 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   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): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.32
      Log Koc:  1.213 

 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: -1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.634E+011  hours   (2.348E+010 days)
    Half-Life from Model Lake : 6.146E+012  hours   (2.561E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.91e-007       0.913        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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