ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)sulfonyl]piperazine | C18H19ClN2O4S

1-(1,3-Benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)sulfonyl]piperazine

  • Molecular FormulaC18H19ClN2O4S
  • Average mass394.872 Da
  • Monoisotopic mass394.075409 Da
  • ChemSpider ID962153

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

1-(1,3-Benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)sulfonyl]piperazine [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylméthyl)-4-[(4-chlorophényl)sulfonyl]pipérazine [French] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(4-chlorphenyl)sulfonyl]piperazin [German] [ACD/IUPAC Name]
1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-chlorobenzenesulfonyl)piperazine
1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(4-chlorobenzenesulfonyl)piperazine
1-Benzo[1,3]dioxol-5-ylmethyl-4-(4-chloro-benzenesulfonyl)-piperazine
Piperazine, 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)sulfonyl]- [ACD/Index Name]
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorobenzene)sulfonyl]piperazine
1-(benzo[d][1,3]dioxol-5-ylmethyl)-4-((4-chlorophenyl)sulfonyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02500669 [DBID]
BIM-0041245.P001 [DBID]
CBMicro_041232 [DBID]
Cerep_004193 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 530.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 274.3±32.9 °C
    Index of Refraction: 1.641
    Molar Refractivity: 100.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 117.63
    ACD/KOC (pH 5.5): 924.92
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 186.16
    ACD/KOC (pH 7.4): 1463.75
    Polar Surface Area: 67 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 277.3±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):  507.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-010  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  1279
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1223.6 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 :   6.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.744E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -9.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5228
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8478  (months      )
   Biowin4 (Primary Survey Model) :   2.8052  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3388
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3319
 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):  2.4E-006 Pa (1.8E-008 mm Hg)
  Log Koa (Koawin est  ): 11.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25 
       Octanol/air (Koa) model:  0.0417 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.769 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 391.4911 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.671 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): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1032
      Log Koc:  3.014 

 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 = 0.579 (BCF = 3.796)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.765E+008  hours   (7.356E+006 days)
    Half-Life from Model Lake : 1.926E+009  hours   (8.025E+007 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       0.00346         0.533        1000       
   Water     31.9            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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