ChemSpider 2D Image | 1-BCP | C13H15NO3

1-BCP

  • Molecular FormulaC13H15NO3
  • Average mass233.263 Da
  • Monoisotopic mass233.105194 Da
  • ChemSpider ID1329

More details:

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

1,3-Benzodioxol-5-yl(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
1,3-Benzodioxol-5-yl(1-piperidinyl)methanone [ACD/IUPAC Name]
1,3-Benzodioxol-5-yl(1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
1,3-benzodioxol-5-yl(piperidin-1-yl)methanone
1,3-Benzodioxol-5-yl-1-piperidinylmethanone
1-BCP
34023-62-6 [RN]
Methanone, 1,3-benzodioxol-5-yl-1-piperidinyl- [ACD/Index Name]
[34023-62-6] [RN]
1-(1,3-benzodioxol-5-yl-carbonyl)piperidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-01460 [DBID]
BRN 0234640 [DBID]
NCGC00024965-01 [DBID]
Tocris-1048 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      A centrally active selective potentiator of AMPA-mediated responses. Facilitates memory retention in rats. Tocris Bioscience 1048
      Glutamate (Ionotropic) Receptors Tocris Bioscience 1048
      Ion Channels Tocris Bioscience 1048
      Ligand-gated Ion Channels Tocris Bioscience 1048
      Modulates AMPA-mediated responses Tocris Bioscience 1048

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

Density: 1.3±0.1 g/cm3
Boiling Point: 406.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 199.9±25.7 °C
Index of Refraction: 1.587
Molar Refractivity: 62.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.55
ACD/KOC (pH 5.5): 147.97
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.55
ACD/KOC (pH 7.4): 147.97
Polar Surface Area: 39 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 185.7±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-006  (Modified Grain method)
    Subcooled liquid VP: 7.11E-005 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):  6433
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93276 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.187E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -7.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1519
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2847
   Biowin6 (MITI Non-Linear Model):   0.1159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1869
 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):  0.00948 Pa (7.11E-005 mm Hg)
  Log Koa (Koawin est  ): 8.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000316 
       Octanol/air (Koa) model:  0.000105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0247 
       Octanol/air (Koa) model:  0.00835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.2063 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.97
      Log Koc:  1.254 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.661E+006  hours   (1.109E+005 days)
    Half-Life from Model Lake : 2.903E+007  hours   (1.21E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       0.00428         0.981        1000       
   Water     43.2            900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 986 hr

Click to predict properties on the Chemicalize site


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