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ChemSpider 2D Image | 1-Boc-4-piperidinamine | C10H20N2O2

1-Boc-4-piperidinamine

  • Molecular FormulaC10H20N2O2
  • Average mass200.278 Da
  • Monoisotopic mass200.152481 Da
  • ChemSpider ID1064946

More details:






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

1-Boc-4-piperidinamine
2-Methyl-2-propanyl 4-amino-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-amino-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-Amino-1-boc-piperidine
4-Amino-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
87120-72-7 [RN]
tert-Butyl 4-amino-1-piperidinecarboxylate
[87120-72-7]
1-Boc-4-Aminopiperidine
1-BUTYLOXYCARBONYL-4-AMINO-PIPERIDINE
More...

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

MFCD01076201 [DBID]
CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 277.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 121.5±25.4 °C
Index of Refraction: 1.484
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): -1.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.02
Polar Surface Area: 56 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 192.3±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00396  (Modified Grain method)
    Subcooled liquid VP: 0.0098 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):  2.133e+004
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.016e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.892E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -8.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7016
   Biowin2 (Non-Linear Model)     :   0.6366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5222  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2663
   Biowin6 (MITI Non-Linear Model):   0.1361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0002
 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):  1.31 Pa (0.0098 mm Hg)
  Log Koa (Koawin est  ): 10.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-006 
       Octanol/air (Koa) model:  0.0044 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.29E-005 
       Mackay model           :  0.000184 
       Octanol/air (Koa) model:  0.26 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.5560 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  416.7
      Log Koc:  2.620 

 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 = 0.489 (BCF = 3.082)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.748E+007  hours   (7.284E+005 days)
    Half-Life from Model Lake : 1.907E+008  hours   (7.946E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.000535        3.59         1000       
   Water     32.1            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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