ChemSpider 2D Image | ETHYL 1-CYCLOHEXANECARBONYLPIPERIDINE-4-CARBOXYLATE | C15H25NO3

ETHYL 1-CYCLOHEXANECARBONYLPIPERIDINE-4-CARBOXYLATE

  • Molecular FormulaC15H25NO3
  • Average mass267.364 Da
  • Monoisotopic mass267.183441 Da
  • ChemSpider ID707539

More details:

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

1-(Cyclohexylcarbonyl)-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-(cyclohexylcarbonyl)-, ethyl ester [ACD/Index Name]
548789-52-2 [RN]
Ethyl 1-(cyclohexylcarbonyl)-4-piperidinecarboxylate [ACD/IUPAC Name]
ETHYL 1-CYCLOHEXANECARBONYLPIPERIDINE-4-CARBOXYLATE
Ethyl-1-(cyclohexylcarbonyl)-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-Cyclohexanecarbonyl-piperidine-4-carboxylic acid ethyl ester
4-piperidinecarboxylic acid, 1-(cyclohexylcarbonyl), ethyl ester
ETHYL 1-(CYCLOHEXANECARBONYL) PIPERIDINE-4-CARBOXYLATE
Ethyl 1-(cyclohexanecarbonyl)piperidine-4-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000099725 [DBID]
SMR000071361 [DBID]
ZINC00153499 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 400.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.3±26.8 °C
Index of Refraction: 1.502
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.85
ACD/KOC (pH 5.5): 1297.59
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 156.85
ACD/KOC (pH 7.4): 1297.59
Polar Surface Area: 47 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 245.4±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-006  (Modified Grain method)
    Subcooled liquid VP: 5.04E-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):  42.28
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1204.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.685E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -7.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0046
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8964  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6393
   Biowin6 (MITI Non-Linear Model):   0.6125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6147
 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):  0.00672 Pa (5.04E-005 mm Hg)
  Log Koa (Koawin est  ): 10.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000446 
       Octanol/air (Koa) model:  0.0236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0159 
       Mackay model           :  0.0345 
       Octanol/air (Koa) model:  0.654 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.2192 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1436
      Log Koc:  3.157 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.690 (BCF = 48.96)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.992E+006  hours   (1.247E+005 days)
    Half-Life from Model Lake : 3.264E+007  hours   (1.36E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.00245         5.68         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.358           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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