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ChemSpider 2D Image | tert-butyl 4-cyano-4-(hydroxymethyl)piperidine-1-carboxylate | C12H20N2O3

tert-butyl 4-cyano-4-(hydroxymethyl)piperidine-1-carboxylate

  • Molecular FormulaC12H20N2O3
  • Average mass240.299 Da
  • Monoisotopic mass240.147400 Da
  • ChemSpider ID11266902

More details:






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

1-Piperidinecarboxylic acid, 4-cyano-4-(hydroxymethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-cyano-4-(hydroxymethyl)-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-cyan-4-(hydroxymethyl)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-Cyano-4-(hydroxyméthyl)-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
614730-96-0 [RN]
tert-butyl 4-cyano-4-(hydroxymethyl)piperidine-1-carboxylate
[614730-96-0] [RN]
1-(2-Ethoxycyclopropyl)-4-methylbenzene [ACD/IUPAC Name]
1-(tert-butoxycarbonyl)-4-cyano-4-(hydroxymethyl)piperidine
1-BOC-4-CYANO-4-(HYDROXYMETHYL)PIPERIDINE
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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: 382.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±6.0 kJ/mol
    Flash Point: 185.0±23.7 °C
    Index of Refraction: 1.510
    Molar Refractivity: 62.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.23
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 3.72
    ACD/KOC (pH 5.5): 89.08
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 3.72
    ACD/KOC (pH 7.4): 89.08
    Polar Surface Area: 74 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 47.6±5.0 dyne/cm
    Molar Volume: 210.1±5.0 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) =  1.03
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  358.78  (Adapted Stein & Brown method)
        Melting Pt (deg C):  128.33  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.71E-007  (Modified Grain method)
        Subcooled liquid VP: 2.92E-006 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):  1934
           log Kow used: 1.03 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  87525 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.27E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.431E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.03  (KowWin est)
      Log Kaw used:  -12.421  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.451
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8106
       Biowin2 (Non-Linear Model)     :   0.9489
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2748  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4520  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4513
       Biowin6 (MITI Non-Linear Model):   0.3722
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3924
     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):  0.000389 Pa (2.92E-006 mm Hg)
      Log Koa (Koawin est  ): 13.451
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00771 
           Octanol/air (Koa) model:  6.93 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.218 
           Mackay model           :  0.381 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  27.4211 E-12 cm3/molecule-sec
          Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.681 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.3 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  18.42
          Log Koc:  1.265 
    
     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 = 0.090 (BCF = 1.229)
           log Kow used: 1.03 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.791E+010  hours   (4.079E+009 days)
        Half-Life from Model Lake : 1.068E+012  hours   (4.45E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.89  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       1.57e-007       9.36         1000       
       Water     40.3            900          1000       
       Soil      59.6            1.8e+003     1000       
       Sediment  0.0856          8.1e+003     0          
         Persistence Time: 1.06e+003 hr
    
    
    
    
                        

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