ChemSpider 2D Image | 1,4-Bis(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)piperazine | C24H30N2O4

1,4-Bis(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)piperazine

  • Molecular FormulaC24H30N2O4
  • Average mass410.506 Da
  • Monoisotopic mass410.220551 Da
  • ChemSpider ID971650

More details:

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

1,4-Bis(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)piperazin [German] [ACD/IUPAC Name]
1,4-Bis(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)piperazine [ACD/IUPAC Name]
1,4-Bis(1,5-dihydro-2,4-benzodioxépin-3-ylméthyl)pipérazine [French] [ACD/IUPAC Name]
1,4-Bis-(5,9-dihydro-6,8-dioxa-benzocyclohepten-7-ylmethyl)-piperazine
Piperazine, 1,4-bis[(1,5-dihydro-2,4-benzodioxepin-3-yl)methyl]- [ACD/Index Name]
3-{[4-(1H,3H,5H-benzo[e]1,3-dioxepan-3-ylmethyl)piperazinyl]methyl}-1H,3H,5H-benzo[e]1,3-dioxepane
354550-03-1 [RN]

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

A2830/0119571 [DBID]
BAS 02912957 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 574.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 162.7±25.9 °C
    Index of Refraction: 1.570
    Molar Refractivity: 114.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 1.87
    ACD/BCF (pH 5.5): 9.10
    ACD/KOC (pH 5.5): 90.30
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 74.97
    ACD/KOC (pH 7.4): 744.07
    Polar Surface Area: 43 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 348.0±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-010  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  935.4
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5942.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-018  atm-m3/mole
   Group Method:   6.43E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.525E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -16.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2479
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7477  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6405  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6273
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4846
 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):  1.75E-006 Pa (1.31E-008 mm Hg)
  Log Koa (Koawin est  ): 17.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72 
       Octanol/air (Koa) model:  2E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.1664 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  509.5
      Log Koc:  2.707 

 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 = 0.614 (BCF = 4.115)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.703E+014  hours   (3.21E+013 days)
    Half-Life from Model Lake : 8.403E+015  hours   (3.501E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       8.69e-010       1.03         1000       
   Water     31.6            4.32e+003    1000       
   Soil      68.3            8.64e+003    1000       
   Sediment  0.0956          3.89e+004    0          
     Persistence Time: 2.37e+003 hr

    Click to predict properties on the Chemicalize site


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