ChemSpider 2D Image | 1-piperazineacetamide, 4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl- | C20H29N3O3

1-piperazineacetamide, 4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-

  • Molecular FormulaC20H29N3O3
  • Average mass359.463 Da
  • Monoisotopic mass359.220886 Da
  • ChemSpider ID966185

More details:

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

1-piperazineacetamide, 4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-
2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-N-cyclohexylacetamid [German] [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-N-cyclohexylacétamide [French] [ACD/IUPAC Name]
2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-N-cyclohexyl-acetamide
2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-N-cyclohexylacetamide
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexylacetamide
MFCD02748689

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

ASN 03364727 [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: 548.4±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.5±26.8 °C
    Index of Refraction: 1.604
    Molar Refractivity: 100.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 2.17
    ACD/KOC (pH 5.5): 31.37
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 19.76
    ACD/KOC (pH 7.4): 285.45
    Polar Surface Area: 54 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 55.5±5.0 dyne/cm
    Molar Volume: 292.1±5.0 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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  566.7
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.211E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -13.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3187
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8236  (months      )
   Biowin4 (Primary Survey Model) :   2.9391  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0703
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7253
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 14.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 488.3114 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.771 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192.1
      Log Koc:  2.284 

 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 = 0.185 (BCF = 1.53)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.752E+011  hours   (2.396E+010 days)
    Half-Life from Model Lake : 6.274E+012  hours   (2.614E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.43e-006       0.444        1000       
   Water     41.2            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

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