ChemSpider 2D Image | 1-tert-Butyl 4-ethyl 4-(iodomethyl)piperidine-1,4-dicarboxylate | C14H24INO4

1-tert-Butyl 4-ethyl 4-(iodomethyl)piperidine-1,4-dicarboxylate

  • Molecular FormulaC14H24INO4
  • Average mass397.249 Da
  • Monoisotopic mass397.074982 Da
  • ChemSpider ID9592955

More details:

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

1,4-Piperidinedicarboxylic acid, 4-(iodomethyl)-, 1-(1,1-dimethylethyl) 4-ethyl ester [ACD/Index Name]
1-tert-Butyl 4-ethyl 4-(iodomethyl)piperidine-1,4-dicarboxylate
213013-98-0 [RN]
4-(Iodométhyl)-1,4-pipéridinedicarboxylate de 4-éthyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
4-Ethyl 1-(2-methyl-2-propanyl) 4-(iodomethyl)-1,4-piperidinedicarboxylate [ACD/IUPAC Name]
4-Ethyl-1-(2-methyl-2-propanyl)-4-(iodmethyl)-1,4-piperidindicarboxylat [German] [ACD/IUPAC Name]
4-(iodomethyl)piperidine-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl ester
Ethyl 4-(iodomethyl)piperidine-4-carboxylate
Ethyl 4-(iodomethyl)piperidine-4-carboxylate N-BOC protected
Ethyl 4-(iodomethyl)piperidine-4-carboxylate, N-BOC protected
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 401.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.3±3.0 kJ/mol
    Flash Point: 196.7±24.6 °C
    Index of Refraction: 1.522
    Molar Refractivity: 84.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 237.61
    ACD/KOC (pH 5.5): 1746.83
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 237.61
    ACD/KOC (pH 7.4): 1746.83
    Polar Surface Area: 56 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 277.1±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-005  (Modified Grain method)
    Subcooled liquid VP: 9.53E-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):  0.735
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.472E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -8.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4443
   Biowin2 (Non-Linear Model)     :   0.2709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9905  (months      )
   Biowin4 (Primary Survey Model) :   3.3903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1452
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4069
 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):  0.0127 Pa (9.53E-005 mm Hg)
  Log Koa (Koawin est  ): 12.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000236 
       Octanol/air (Koa) model:  0.759 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00846 
       Mackay model           :  0.0185 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5308 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  898.1
      Log Koc:  2.953 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.579 (BCF = 379.4)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.104E+006  hours   (3.377E+005 days)
    Half-Life from Model Lake : 8.841E+007  hours   (3.684E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.00066         10.1         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.57            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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