ChemSpider 2D Image | 2-Methyl-2-propanyl 4-[(1-{[(2-methyl-2-propanyl)oxy]carbonyl}-1H-imidazol-4-yl)carbonyl]-1-piperidinecarboxylate | C19H29N3O5

2-Methyl-2-propanyl 4-[(1-{[(2-methyl-2-propanyl)oxy]carbonyl}-1H-imidazol-4-yl)carbonyl]-1-piperidinecarboxylate

  • Molecular FormulaC19H29N3O5
  • Average mass379.451 Da
  • Monoisotopic mass379.210724 Da
  • ChemSpider ID9512897

More details:

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

1-Piperidinecarboxylic acid, 4-[[1-[(1,1-dimethylethoxy)carbonyl]-1H-imidazol-4-yl]carbonyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-[(1-{[(2-methyl-2-propanyl)oxy]carbonyl}-1H-imidazol-4-yl)carbonyl]-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-[(1-{[(2-methyl-2-propanyl)oxy]carbonyl}-1H-imidazol-4-yl)carbonyl]-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-[(1-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-1H-imidazol-4-yl)carbonyl]-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1-Piperidinecarboxylicacid, 4-[[1-[(1,1-dimethylethoxy)carbonyl]-1H-imidazol-4-yl]carbonyl]-,1,1-dimethylethyl ester
1-Piperidinecarboxylicacid,4-[[1-[(1,1-dimethylethoxy)carbonyl]-1H-imidazol-4-yl]carbonyl]-,1,1-dimethylethyl ester
639089-44-4 [RN]
TERT-BUTYL 4-(1-(BOC-)-1H-IMIDAZOLE-4-CARBONYL)PIPERIDINE-1-CARBOXYLATE
TERT-BUTYL 4-(1-(TERT-BUTOXYCARBONYL)-1H-IMIDAZOLE-4-CARBONYL)PIPERIDINE-1-CARBOXYLATE
TERT-BUTYL 4-[1-(TERT-BUTOXYCARBONYL)IMIDAZOLE-4-CARBONYL]PIPERIDINE-1-CARBOXYLATE
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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: 500.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.5±32.9 °C
Index of Refraction: 1.550
Molar Refractivity: 101.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.14
ACD/KOC (pH 5.5): 532.04
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.14
ACD/KOC (pH 7.4): 532.04
Polar Surface Area: 91 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 318.0±7.0 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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-009  (Modified Grain method)
    Subcooled liquid VP: 2.36E-007 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):  8.893
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2088.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.195E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -11.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2854
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8672  (months      )
   Biowin4 (Primary Survey Model) :   3.1648  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0970
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3332
 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):  3.15E-005 Pa (2.36E-007 mm Hg)
  Log Koa (Koawin est  ): 14.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0953 
       Octanol/air (Koa) model:  49.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.775 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.9153 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  321.2
      Log Koc:  2.507 

 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 = 0.862 (BCF = 7.272)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.173E+009  hours   (2.989E+008 days)
    Half-Life from Model Lake : 7.825E+010  hours   (3.26E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       4.45e-006       3.96         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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