ChemSpider 2D Image | 1,1-Dimethylethyl 3-[(4,4-diethoxybutyl)amino]-1-piperidinecarboxylate | C18H36N2O4

1,1-Dimethylethyl 3-[(4,4-diethoxybutyl)amino]-1-piperidinecarboxylate

  • Molecular FormulaC18H36N2O4
  • Average mass344.489 Da
  • Monoisotopic mass344.267517 Da
  • ChemSpider ID16499161

More details:

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

1,1-Dimethylethyl 3-[(4,4-diethoxybutyl)amino]-1-piperidinecarboxylate
1-Piperidinecarboxylic acid, 3-[(4,4-diethoxybutyl)amino]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 3-[(4,4-diethoxybutyl)amino]-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-[(4,4-diethoxybutyl)amino]-1-piperidincarboxylat [German] [ACD/IUPAC Name]
3-(4,4-Diethoxy-butylamino)-piperidine-1-carboxylic acid tert -butyl ester
3-[(4,4-Diéthoxybutyl)amino]-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
864684-94-6 [RN]
1-PIPERIDINECARBOXYLICACID, 3-[(4,4-DIETHOXYBUTYL)AMINO]-, 1,1-DIMETHYLETHYL ESTER
3-(4,4-diethoxybutylamino)-1-piperidinecarboxylic acid tert-butyl ester
3-(4,4-diethoxy-butylamino)piperidine-1-carboxylic acid tert-butyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 432.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.2±28.7 °C
Index of Refraction: 1.482
Molar Refractivity: 96.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 15.35
Polar Surface Area: 60 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 37.5±5.0 dyne/cm
Molar Volume: 337.2±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-006  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  91.21
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2290.8 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 :   2.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.405E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -10.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0617
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1861  (months      )
   Biowin4 (Primary Survey Model) :   3.4147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0374
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7097
 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):  0.00281 Pa (2.11E-005 mm Hg)
  Log Koa (Koawin est  ): 14.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  46.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0371 
       Mackay model           :  0.0786 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.1464 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0578 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  406.9
      Log Koc:  2.610 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.978E-015  L/mol-sec
  Kb Half-Life at pH 8: 5.521E+012  years  
  Kb Half-Life at pH 7: 5.521E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.891 (BCF = 77.73)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.684E+009  hours   (1.535E+008 days)
    Half-Life from Model Lake : 4.019E+010  hours   (1.674E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       1.5e-006        1.73         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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