ChemSpider 2D Image | 1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3-methyl-1-butanone | C17H24N2O3

1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3-methyl-1-butanone

  • Molecular FormulaC17H24N2O3
  • Average mass304.384 Da
  • Monoisotopic mass304.178680 Da
  • ChemSpider ID583958

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-methyl-butan-1-one
1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3-methyl-1-butanon [German] [ACD/IUPAC Name]
1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3-methyl-1-butanone [ACD/IUPAC Name]
1-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-3-méthyl-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3-methyl- [ACD/Index Name]
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methylbutanoyl)piperazine
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
1-[4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl]-3-methylbutan-1-one
332160-67-5 [RN]
MFCD01829932
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01234427 [DBID]
ChemDiv2_004537 [DBID]
EU-0080105 [DBID]
MLS000525952 [DBID]
SMR000116426 [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: 445.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 223.0±28.7 °C
    Index of Refraction: 1.561
    Molar Refractivity: 84.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 8.97
    ACD/KOC (pH 5.5): 125.39
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 24.19
    ACD/KOC (pH 7.4): 338.29
    Polar Surface Area: 42 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 259.2±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-007  (Modified Grain method)
    Subcooled liquid VP: 3.73E-006 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):  2033
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3658e+005 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 :   5.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.522E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -10.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0872
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2002  (months      )
   Biowin4 (Primary Survey Model) :   3.3065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0175
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4148
 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):  0.000497 Pa (3.73E-006 mm Hg)
  Log Koa (Koawin est  ): 11.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00603 
       Octanol/air (Koa) model:  0.0826 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.179 
       Mackay model           :  0.325 
       Octanol/air (Koa) model:  0.869 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 403.0123 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.109 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): 0.252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.8
      Log Koc:  2.089 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.854E+009  hours   (7.724E+007 days)
    Half-Life from Model Lake : 2.022E+010  hours   (8.427E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.62e-006       0.521        1000       
   Water     44.6            1.44e+003    1000       
   Soil      55.3            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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