ChemSpider 2D Image | 1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3-cyclohexyl-1-propanone | C21H30N2O3

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

  • Molecular FormulaC21H30N2O3
  • Average mass358.474 Da
  • Monoisotopic mass358.225647 Da
  • ChemSpider ID921575

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-cyclohexyl-propan-1-one
1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3-cyclohexyl-1-propanon [German] [ACD/IUPAC Name]
1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3-cyclohexyl-1-propanone [ACD/IUPAC Name]
1-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-3-cyclohexyl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3-cyclohexyl- [ACD/Index Name]
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-cyclohexylpropanoyl)piperazine
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
1-[4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl]-3-cyclohexylpropan-1-one
492997-69-0 [RN]
MFCD03075473
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05600377 [DBID]
MLS000088410 [DBID]
SMR000071785 [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: 512.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 263.9±30.1 °C
    Index of Refraction: 1.565
    Molar Refractivity: 100.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 127.56
    ACD/KOC (pH 5.5): 818.54
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 373.92
    ACD/KOC (pH 7.4): 2399.48
    Polar Surface Area: 42 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 308.3±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-009  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  25.34
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4547.6 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 :   7.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.518E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -10.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1129
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0806  (months      )
   Biowin4 (Primary Survey Model) :   3.2285  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0669
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6244
 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):  1.76E-005 Pa (1.32E-007 mm Hg)
  Log Koa (Koawin est  ): 13.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  4.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.86 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 410.2675 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.771 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): 0.896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1733
      Log Koc:  3.239 

 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 = 1.407 (BCF = 25.53)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.468E+009  hours   (6.118E+007 days)
    Half-Life from Model Lake : 1.602E+010  hours   (6.674E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       3.99e-005       0.513        1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.172           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

    Click to predict properties on the Chemicalize site


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