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ChemSpider 2D Image | tert-Butyl 4-acetylpiperidine-1-carboxylate | C12H21NO3

tert-Butyl 4-acetylpiperidine-1-carboxylate

  • Molecular FormulaC12H21NO3
  • Average mass227.300 Da
  • Monoisotopic mass227.152145 Da
  • ChemSpider ID9163180

More details:

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

1-Piperidinecarboxylic acid, 4-acetyl-, 1,1-dimethylethyl ester [ACD/Index Name]
206989-61-9 [RN]
2-Methyl-2-propanyl 4-acetyl-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-acetyl-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-Acétyl-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
MFCD08437655 [MDL number]
tert-Butyl 4-acetylpiperidine-1-carboxylate
[206989-61-9] [RN]
1-(tert-butoxycarbonyl)piperidine-4-carboxylic acid
1092566-65-8 [RN]
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 312.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±3.0 kJ/mol
    Flash Point: 142.7±25.9 °C
    Index of Refraction: 1.474
    Molar Refractivity: 60.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.85
    ACD/KOC (pH 5.5): 152.12
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.85
    ACD/KOC (pH 7.4): 152.12
    Polar Surface Area: 47 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 215.9±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00101  (Modified Grain method)
    Subcooled liquid VP: 0.00332 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):  683.5
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6786.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.420E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -7.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5418
   Biowin2 (Non-Linear Model)     :   0.2001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2708
   Biowin6 (MITI Non-Linear Model):   0.1838
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6489
 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):  0.443 Pa (0.00332 mm Hg)
  Log Koa (Koawin est  ): 9.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E-006 
       Octanol/air (Koa) model:  0.00173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000245 
       Mackay model           :  0.000542 
       Octanol/air (Koa) model:  0.121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6982 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000393 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.62
      Log Koc:  1.981 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.799 (BCF = 6.302)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.847E+006  hours   (1.186E+005 days)
    Half-Life from Model Lake : 3.106E+007  hours   (1.294E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.00301         8.1          1000       
   Water     24              900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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