ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-ylmethyl)-4-(5-bromo-2-methoxybenzyl)piperazine | C20H23BrN2O3

1-(1,3-Benzodioxol-5-ylmethyl)-4-(5-bromo-2-methoxybenzyl)piperazine

  • Molecular FormulaC20H23BrN2O3
  • Average mass419.312 Da
  • Monoisotopic mass418.089203 Da
  • ChemSpider ID974629

More details:

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

1-(1,3-Benzodioxol-5-ylmethyl)-4-(5-brom-2-methoxybenzyl)piperazin [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylmethyl)-4-(5-bromo-2-methoxybenzyl)piperazine [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylméthyl)-4-(5-bromo-2-méthoxybenzyl)pipérazine [French] [ACD/IUPAC Name]
1-Benzo[1,3]dioxol-5-ylmethyl-4-(5-bromo-2-methoxy-benzyl)-piperazine
Piperazine, 1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-bromo-2-methoxyphenyl)methyl]- [ACD/Index Name]
1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine
414883-15-1 [RN]

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

BAS 03050566 [DBID]
BIM-0016140.P001 [DBID]
CBMicro_016212 [DBID]
EU-0009562 [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: 499.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 255.7±27.3 °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: 3.26
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 5.08
    ACD/KOC (pH 5.5): 45.50
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 92.00
    ACD/KOC (pH 7.4): 824.76
    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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-009  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  120
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2351.3 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 :   3.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.058E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -10.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5358
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5515  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5709  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2041
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8180
 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):  1.83E-005 Pa (1.37E-007 mm Hg)
  Log Koa (Koawin est  ): 13.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  9.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.856 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 474.2227 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.239 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): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1764
      Log Koc:  3.246 

 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 = 1.369 (BCF = 23.38)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.944E+009  hours   (1.643E+008 days)
    Half-Life from Model Lake : 4.302E+010  hours   (1.793E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       7.29e-006       0.455        1000       
   Water     9.62            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  0.129           3.89e+004    0          
     Persistence Time: 5.43e+003 hr

    Click to predict properties on the Chemicalize site


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