ChemSpider 2D Image | 1-(4-Bromobenzyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazine | C20H23BrN2O3

1-(4-Bromobenzyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazine

  • Molecular FormulaC20H23BrN2O3
  • Average mass419.312 Da
  • Monoisotopic mass418.089203 Da
  • ChemSpider ID1029163

More details:

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

1-(4-Brombenzyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin [German] [ACD/IUPAC Name]
1-(4-Bromobenzyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazine [ACD/IUPAC Name]
1-(4-Bromobenzyl)-4-[(7-méthoxy-1,3-benzodioxol-5-yl)méthyl]pipérazine [French] [ACD/IUPAC Name]
1-[(4-bromophenyl)methyl]-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazine
Piperazine, 1-[(4-bromophenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]- [ACD/Index Name]
1-(4-Bromo-benzyl)-4-(7-methoxy-benzo[1,3]dioxol-5-ylmethyl)-piperazine
1-[(4-bromophenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazine
423155-07-1 [RN]
6-{[4-(4-bromobenzyl)-1-piperazinyl]methyl}-1,3-benzodioxol-4-yl methyl ether

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

AK-968/13150454 [DBID]
EU-0074650 [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: 501.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 257.1±28.7 °C
    Index of Refraction: 1.622
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 6.04
    ACD/KOC (pH 5.5): 55.73
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 87.92
    ACD/KOC (pH 7.4): 811.79
    Polar Surface Area: 34 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 296.5±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-009  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  567.7
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44877 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 :   4.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.051E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -10.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0150
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6009  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4840  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3958
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2751
 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):  1.93E-005 Pa (1.45E-007 mm Hg)
  Log Koa (Koawin est  ): 12.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 575.1391 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.390 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    30.700001 E-17 cm3/molecule-sec
      Half-Life =     0.037 Days (at 7E11 mol/cm3)
      Half-Life =     53.754 Min
   Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  462.4
      Log Koc:  2.665 

 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 = 0.760 (BCF = 5.76)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.513E+009  hours   (1.047E+008 days)
    Half-Life from Model Lake : 2.742E+010  hours   (1.142E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       2.14e-005       0.298        1000       
   Water     26.2            4.32e+003    1000       
   Soil      73.7            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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