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ChemSpider 2D Image | 1-Boc-4-piperidinol | C10H19NO3

1-Boc-4-piperidinol

  • Molecular FormulaC10H19NO3
  • Average mass201.263 Da
  • Monoisotopic mass201.136490 Da
  • ChemSpider ID558645

More details:

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

109384-19-2 [RN]
1-Boc-4-hydroxypiperidine
1-Boc-4-piperidinol
1-Piperidinecarboxylic acid, 4-hydroxy-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-hydroxy-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-hydroxy-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-Hydroxy-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
4-Hydroxypiperidine-1-carboxylic acid tert-butyl ester
N-Boc-4-hydroxy piperidine
N-Boc-4-piperidinol
More...

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

MFCD01075174 [DBID]
495484_ALDRICH [DBID]
50408_FLUKA [DBID]
CCRIS 4693 [DBID]
Maybridge3_000273 [DBID]
ZINC00066271 [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: 292.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.7±6.0 kJ/mol
Flash Point: 130.6±25.4 °C
Index of Refraction: 1.496
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.77
ACD/KOC (pH 5.5): 90.03
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.77
ACD/KOC (pH 7.4): 90.03
Polar Surface Area: 50 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 181.7±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000156  (Modified Grain method)
    Subcooled liquid VP: 0.000433 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):  2045
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.020E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -9.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7061
   Biowin2 (Non-Linear Model)     :   0.6352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6555  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3912
   Biowin6 (MITI Non-Linear Model):   0.3572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0447
 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):  0.0577 Pa (0.000433 mm Hg)
  Log Koa (Koawin est  ): 10.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E-005 
       Octanol/air (Koa) model:  0.0127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00187 
       Mackay model           :  0.00414 
       Octanol/air (Koa) model:  0.504 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6728 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.78
      Log Koc:  1.225 

 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 = 0.494 (BCF = 3.116)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.944E+007  hours   (2.06E+006 days)
    Half-Life from Model Lake : 5.394E+008  hours   (2.247E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00019         7.62         1000       
   Water     31.9            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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