ChemSpider 2D Image | N-Boc-4-Piperidineacetaldehyde | C12H21NO3

N-Boc-4-Piperidineacetaldehyde

  • Molecular FormulaC12H21NO3
  • Average mass227.300 Da
  • Monoisotopic mass227.152145 Da
  • ChemSpider ID8529146

More details:

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

142374-19-4 [RN]
1-Boc-4-(2-oxo-ethyl)piperidine
1-Piperidinecarboxylic acid, 4-(2-oxoethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-(2-oxoethyl)-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-(2-oxoethyl)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-(2-Oxoéthyl)-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
4-(2-Oxoethyl)piperidine-1-carboxylic Acid tert-Butyl Ester
4-(2-Oxoethyl)piperidine-1-carboxylic acid, tert-butyl ester
MFCD03425258 [MDL number]
N-Boc-4-Piperidineacetaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

680214_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 318.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 146.2±20.4 °C
Index of Refraction: 1.467
Molar Refractivity: 61.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.74
ACD/KOC (pH 5.5): 365.71
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.74
ACD/KOC (pH 7.4): 365.71
Polar Surface Area: 47 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 219.6±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000627  (Modified Grain method)
    Subcooled liquid VP: 0.00209 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):  227.2
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4629.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.254E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -7.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8196
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7566  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6134
   Biowin6 (MITI Non-Linear Model):   0.6963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0289
 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):  0.279 Pa (0.00209 mm Hg)
  Log Koa (Koawin est  ): 10.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  0.00345 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000389 
       Mackay model           :  0.000861 
       Octanol/air (Koa) model:  0.216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.3284 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000625 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.7
      Log Koc:  2.096 

 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 = 1.231 (BCF = 17.02)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.568E+006  hours   (6.533E+004 days)
    Half-Life from Model Lake :  1.71E+007  hours   (7.127E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.00455         4.56         1000       
   Water     16.1            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.134           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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