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Search term: 842112-53-2 (Found by approved synonym)
ChemSpider 2D Image | tert-butyl 3-(2-cyanoacetyl)piperidine-1-carboxylate | C13H20N2O3

tert-butyl 3-(2-cyanoacetyl)piperidine-1-carboxylate

  • Molecular FormulaC13H20N2O3
  • Average mass252.309 Da
  • Monoisotopic mass252.147400 Da
  • ChemSpider ID566256

More details:

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

1-Piperidinecarboxylic acid, 3-(2-cyanoacetyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 3-(cyanoacetyl)-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-(cyanacetyl)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
3-(2-Cyanoacétyl)-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
3-(2-CYANO-ACETYL)-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
842112-53-2 [RN]
tert-butyl 3-(2-cyanoacetyl)piperidine-1-carboxylate
[842112-53-2] [RN]
1-Boc-3-(2-Cyanoacetyl)piperidine
1-Boc-3-(cyanoacetyl)piperidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 09857939 [DBID]
MLS000034477 [DBID]
SMR000000719 [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: 365.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 174.5±25.1 °C
    Index of Refraction: 1.489
    Molar Refractivity: 65.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.86
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 4.68
    ACD/KOC (pH 5.5): 105.03
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 4.62
    ACD/KOC (pH 7.4): 103.71
    Polar Surface Area: 70 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 225.8±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-005  (Modified Grain method)
    Subcooled liquid VP: 9.65E-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):  1436
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.474E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -11.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8369
   Biowin2 (Non-Linear Model)     :   0.9480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2779  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3170
   Biowin6 (MITI Non-Linear Model):   0.1724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5434
 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):  0.0129 Pa (9.65E-005 mm Hg)
  Log Koa (Koawin est  ): 12.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000233 
       Octanol/air (Koa) model:  0.586 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00835 
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3653 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.59
      Log Koc:  1.810 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.978E-015  L/mol-sec
  Kb Half-Life at pH 8: 5.521E+012  years  
  Kb Half-Life at pH 7: 5.521E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.147 (BCF = 1.401)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.209E+009  hours   (3.004E+008 days)
    Half-Life from Model Lake : 7.865E+010  hours   (3.277E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.65e-006       5.42         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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