ChemSpider 2D Image | tert-Butyl 1-(3-fluorobenzyl)piperidin-4-ylcarbamate | C17H25FN2O2

tert-Butyl 1-(3-fluorobenzyl)piperidin-4-ylcarbamate

  • Molecular FormulaC17H25FN2O2
  • Average mass308.391 Da
  • Monoisotopic mass308.190002 Da
  • ChemSpider ID19748043

More details:

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

[1-(3-Fluorobenzyl)-4-pipéridinyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [1-(3-fluorobenzyl)-4-piperidinyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[1-(3-fluorbenzyl)-4-piperidinyl]carbamat [German] [ACD/IUPAC Name]
779339-10-5 [RN]
Carbamic acid, N-[1-[(3-fluorophenyl)methyl]-4-piperidinyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl 1-(3-fluorobenzyl)piperidin-4-ylcarbamate
KS-6048
MFCD17014362
tert-​butyl 1-​(3-​fluorobenzyl)​piperidin-​4-​ylcarbamate
tert-butyl N-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}carbamate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 400.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 195.8±27.3 °C
    Index of Refraction: 1.532
    Molar Refractivity: 85.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 1.25
    ACD/KOC (pH 5.5): 10.67
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 55.32
    ACD/KOC (pH 7.4): 472.53
    Polar Surface Area: 42 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 41.4±5.0 dyne/cm
    Molar Volume: 274.5±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-006  (Modified Grain method)
    Subcooled liquid VP: 5.35E-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):  74.38
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  352.31 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 :   9.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.504E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -9.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5189
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5971  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1684  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1789
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6414
 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):  0.00713 Pa (5.35E-005 mm Hg)
  Log Koa (Koawin est  ): 13.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000421 
       Octanol/air (Koa) model:  3.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0325 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.1639 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.86E+004
      Log Koc:  4.587 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.164 (BCF = 145.9)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.049E+008  hours   (4.372E+006 days)
    Half-Life from Model Lake : 1.145E+009  hours   (4.769E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       1.73e-005       1.97         1000       
   Water     4.4             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.883           3.89e+004    0          
     Persistence Time: 7.85e+003 hr

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