ChemSpider 2D Image | tert-Butyl 4-[(2-furylmethyl)amino]piperidine-1-carboxylate | C15H24N2O3

tert-Butyl 4-[(2-furylmethyl)amino]piperidine-1-carboxylate

  • Molecular FormulaC15H24N2O3
  • Average mass280.363 Da
  • Monoisotopic mass280.178680 Da
  • ChemSpider ID2041779

More details:






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

1-Piperidinecarboxylic acid, 4-[(2-furanylmethyl)amino]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-[(2-furylmethyl)amino]-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-[(2-furylmethyl)amino]-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-[(2-Furylméthyl)amino]-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-Butyl 4-[(2-furylmethyl)amino]piperidine-1-carboxylate
1-N-Boc-4-(2-furfurylmethylamino)piperidine
1-Piperidinecarboxylicacid, 4-[(2-furanylmethyl)amino]-, 1,1-dimethylethyl ester
4-[(Fur-2-ylmethyl)amino]piperidine N1-BOC protected
4-[(Fur-2-ylmethyl)amino]piperidine, N1-BOC protected
4-[(fur-2-ylmethyl)amino]piperidine,n1-bocprotected
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06245534 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 375.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 180.8±26.5 °C
Index of Refraction: 1.526
Molar Refractivity: 77.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.19
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 14.65
ACD/KOC (pH 7.4): 160.87
Polar Surface Area: 55 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 252.4±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00014 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):  375
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4029.7 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 :   8.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.485E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -9.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6635
   Biowin2 (Non-Linear Model)     :   0.3597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3452  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0030
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2938
 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):  0.0187 Pa (0.00014 mm Hg)
  Log Koa (Koawin est  ): 12.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  0.881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00577 
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.8785 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.319E+004
      Log Koc:  4.120 

 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 = 1.677 (BCF = 47.56)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.17E+008  hours   (4.874E+006 days)
    Half-Life from Model Lake : 1.276E+009  hours   (5.318E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       6.41e-005       1.15         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.349           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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