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ChemSpider 2D Image | 5-(1-Piperidinyl)-1-indanone | C14H17NO

5-(1-Piperidinyl)-1-indanone

  • Molecular FormulaC14H17NO
  • Average mass215.291 Da
  • Monoisotopic mass215.131012 Da
  • ChemSpider ID11241370

More details:






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

1H-Inden-1-one, 2,3-dihydro-5-(1-piperidinyl)- [ACD/Index Name]
2,3-dihydro-5-(1-piperidinyl)-1H-Inden-1-one
5-(1-Piperidinyl)-1-indanon [German] [ACD/IUPAC Name]
5-(1-Piperidinyl)-1-indanone [ACD/IUPAC Name]
5-(1-Pipéridinyl)-1-indanone [French] [ACD/IUPAC Name]
5-(Piperidin-1-yl)-2,3-dihydro-1H-inden-1-one
808756-85-6 [RN]
(S)-3-((tert-Butoxycarbonyl)amino)-3-phenylpropanoic acid
[808756-85-6] [RN]
5-(1-piperidinyl)-2,3-dihydroinden-1-one
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 400.3±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 165.1±15.0 °C
    Index of Refraction: 1.592
    Molar Refractivity: 63.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 168.00
    ACD/KOC (pH 5.5): 1362.38
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 168.24
    ACD/KOC (pH 7.4): 1364.35
    Polar Surface Area: 20 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 187.3±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) =  3.65
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  339.31  (Adapted Stein & Brown method)
        Melting Pt (deg C):  113.35  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.18E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000236 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):  28
           log Kow used: 3.65 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  820.77 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.83E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.217E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.65  (KowWin est)
      Log Kaw used:  -5.495  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.145
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5013
       Biowin2 (Non-Linear Model)     :   0.1046
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3713  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1584  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1919
       Biowin6 (MITI Non-Linear Model):   0.1150
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7588
     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):  0.0315 Pa (0.000236 mm Hg)
      Log Koa (Koawin est  ): 9.145
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.53E-005 
           Octanol/air (Koa) model:  0.000343 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00343 
           Mackay model           :  0.00757 
           Octanol/air (Koa) model:  0.0267 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 228.4899 E-12 cm3/molecule-sec
          Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.562 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0055 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  331.7
          Log Koc:  2.521 
    
     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 = 1.268 (BCF = 18.54)
           log Kow used: 3.65 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.097E+004  hours   (457.2 days)
        Half-Life from Model Lake : 1.198E+005  hours   (4993 days)
    
     Removal In Wastewater Treatment:
        Total removal:              16.92  percent
        Total biodegradation:        0.21  percent
        Total sludge adsorption:    16.70  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       0.0459          1.12         1000       
       Water     17.3            900          1000       
       Soil      80.8            1.8e+003     1000       
       Sediment  1.79            8.1e+003     0          
         Persistence Time: 1.1e+003 hr
    
    
    
    
                        

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