ChemSpider 2D Image | 1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3,3-diphenyl-1-propanone | C27H28N2O3

1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3,3-diphenyl-1-propanone

  • Molecular FormulaC27H28N2O3
  • Average mass428.523 Da
  • Monoisotopic mass428.209991 Da
  • ChemSpider ID974281

More details:

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

1-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-3,3-diphenyl-propan-1-one
1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3,3-diphenyl-1-propanon [German] [ACD/IUPAC Name]
1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3,3-diphenyl-1-propanone [ACD/IUPAC Name]
1-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-3,3-diphényl-1-propanone [French] [ACD/IUPAC Name]
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3-diphenylpropan-1-one
1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3-diphenylpropan-1-one
1-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-3,3-diphenylpropan-1-one
1-Propanone, 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3,3-diphenyl- [ACD/Index Name]
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,3-diphenylpropanoyl)piperazine
1-[4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl]-3,3-diphenylpropan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03033531 [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: 604.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.2±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 123.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 441.29
    ACD/KOC (pH 5.5): 2048.06
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1173.46
    ACD/KOC (pH 7.4): 5446.06
    Polar Surface Area: 42 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 350.4±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-012  (Modified Grain method)
    Subcooled liquid VP: 8.35E-010 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):  8.229
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.757 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 :   2.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.686E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -13.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1646
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8950  (months      )
   Biowin4 (Primary Survey Model) :   3.0687  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2296
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6891
 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):  1.11E-007 Pa (8.35E-010 mm Hg)
  Log Koa (Koawin est  ): 15.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.9 
       Octanol/air (Koa) model:  1.86E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 411.9297 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.695 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.682E+004
      Log Koc:  4.825 

 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 = 1.458 (BCF = 28.68)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.941E+011  hours   (2.476E+010 days)
    Half-Life from Model Lake : 6.481E+012  hours   (2.701E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       1.84e-005       0.512        1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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