ChemSpider 2D Image | tert-butyl 3-[(4-chlorophenyl)methyl]-3-formylpiperidine-1-carboxylate | C18H24ClNO3

tert-butyl 3-[(4-chlorophenyl)methyl]-3-formylpiperidine-1-carboxylate

  • Molecular FormulaC18H24ClNO3
  • Average mass337.841 Da
  • Monoisotopic mass337.144470 Da
  • ChemSpider ID21267871

More details:

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

1,1-Dimethylethyl 3-[(4-chlorophenyl)methyl]-3-formyl-1-piperidinecarboxylate
1-Piperidinecarboxylic acid, 3-[(4-chlorophenyl)methyl]-3-formyl-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 3-(4-chlorobenzyl)-3-formyl-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-(4-chlorbenzyl)-3-formyl-1-piperidincarboxylat [German] [ACD/IUPAC Name]
3-(4-Chlorobenzyl)-3-formyl-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
952183-49-2 [RN]
tert-butyl 3-[(4-chlorophenyl)methyl]-3-formylpiperidine-1-carboxylate
3-(4-Chlorobenzyl)-3-formylpiperidine N-BOC protected
3-(4-Chlorobenzyl)-3-formylpiperidine, N-BOC protected
chlorobenzylformyltetrahydropyridinecarboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 433.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.0±25.9 °C
Index of Refraction: 1.571
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 638.29
ACD/KOC (pH 5.5): 3543.51
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 638.29
ACD/KOC (pH 7.4): 3543.51
Polar Surface Area: 47 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 280.0±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-007  (Modified Grain method)
    Subcooled liquid VP: 7.85E-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):  0.5584
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.160E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -8.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4553
   Biowin2 (Non-Linear Model)     :   0.8200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7225  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2737
   Biowin6 (MITI Non-Linear Model):   0.1066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3344
 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):  0.00105 Pa (7.85E-006 mm Hg)
  Log Koa (Koawin est  ): 13.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00287 
       Octanol/air (Koa) model:  11.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0938 
       Mackay model           :  0.187 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.1046 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7159
      Log Koc:  3.855 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.522E-017  L/mol-sec
  Kb Half-Life at pH 8: 8.709E+014  years  
  Kb Half-Life at pH 7: 8.709E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.013 (BCF = 1031)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.193E+007  hours   (1.331E+006 days)
    Half-Life from Model Lake : 3.484E+008  hours   (1.452E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       5.69e-005       3.61         1000       
   Water     3.19            4.32e+003    1000       
   Soil      86.5            8.64e+003    1000       
   Sediment  10.3            3.89e+004    0          
     Persistence Time: 9.06e+003 hr

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