ChemSpider 2D Image | 1,4-Bis(1,3-benzodioxol-5-ylmethyl)piperazine | C20H22N2O4

1,4-Bis(1,3-benzodioxol-5-ylmethyl)piperazine

  • Molecular FormulaC20H22N2O4
  • Average mass354.400 Da
  • Monoisotopic mass354.157959 Da
  • ChemSpider ID87308

More details:

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

1,4-Bis(1,3-benzodioxol-5-ylmethyl)piperazin [German] [ACD/IUPAC Name]
1,4-Bis(1,3-benzodioxol-5-ylmethyl)piperazine [ACD/IUPAC Name]
1,4-Bis(1,3-benzodioxol-5-ylméthyl)pipérazine [French] [ACD/IUPAC Name]
1,4-bis(2H-1,3-benzodioxol-5-ylmethyl)piperazine
1,4-bis[(2H-1,3-benzodioxol-5-yl)methyl]piperazine
1,4-Bis-benzo[1,3]dioxol-5-ylmethyl-piperazine
Piperazine, 1,4-bis(1,3-benzodioxol-5-ylmethyl)- [ACD/Index Name]
1,4-BIS(BENZO[1,3]DIOXOL-5-YLMETHYL)PIPERAZINE
1,4-BIS-(BENZO[1,3]DIOXOL-5-YLMETHYL)PIPERAZINE
5-23-02-00530 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01840432 [DBID]
BRN 0900168 [DBID]
EU-0041346 [DBID]
NCIOpen2_009473 [DBID]
NSC87032 [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: 482.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 141.5±24.5 °C
    Index of Refraction: 1.639
    Molar Refractivity: 96.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 0.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.94
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 20.98
    ACD/KOC (pH 7.4): 281.15
    Polar Surface Area: 43 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 267.5±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-009  (Modified Grain method)
    Subcooled liquid VP: 2.16E-007 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):  1799
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2028.8 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 :   1.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.917E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -12.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2626
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7728  (months      )
   Biowin4 (Primary Survey Model) :   2.8952  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0368
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6804
 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):  2.88E-005 Pa (2.16E-007 mm Hg)
  Log Koa (Koawin est  ): 13.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  24.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.79 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 514.2930 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.974 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): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.8
      Log Koc:  2.669 

 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 = 0.669 (BCF = 4.666)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.348E+010  hours   (3.062E+009 days)
    Half-Life from Model Lake : 8.016E+011  hours   (3.34E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       7.65e-007       0.425        1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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