Found 1 result

Search term: 118133-15-6 (Found by approved synonym)
ChemSpider 2D Image | 1-(Ethoxycarbonyl)-4-piperidinecarboxylic acid | C9H15NO4

1-(Ethoxycarbonyl)-4-piperidinecarboxylic acid

  • Molecular FormulaC9H15NO4
  • Average mass201.220 Da
  • Monoisotopic mass201.100113 Da
  • ChemSpider ID5051058

More details:

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

1-(Ethoxycarbonyl)-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-(Ethoxycarbonyl)-4-piperidinecarboxylic acid [ACD/IUPAC Name]
1,4-Piperidinedicarboxylic acid, 1-ethyl ester [ACD/Index Name]
118133-15-6 [RN]
Acide 1-(éthoxycarbonyl)-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
[118133-15-6] [RN]
1-(Ethoxycarbonyl)-4-Piperidinecarboxylic Acid (en)
1-(Ethoxycarbonyl)-4-piperidinecarboxylicacid
1-(ethoxycarbonyl)piperidine-4-carboxylic acid
1-(Ethoxycarbonyl)piperidine-4-carboxylicacid
More...

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

CCRIS 4693 [DBID]
ChemDiv2_002955 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 343.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±6.0 kJ/mol
    Flash Point: 161.2±25.9 °C
    Index of Refraction: 1.501
    Molar Refractivity: 48.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.35
    ACD/LogD (pH 5.5): -0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.07
    ACD/LogD (pH 7.4): -2.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 67 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 163.9±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000105  (Modified Grain method)
    Subcooled liquid VP: 0.000643 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):  6852
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.057E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -10.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8040
   Biowin2 (Non-Linear Model)     :   0.8586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0724  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1366  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3924
   Biowin6 (MITI Non-Linear Model):   0.3859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5287
 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):  0.0857 Pa (0.000643 mm Hg)
  Log Koa (Koawin est  ): 11.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E-005 
       Octanol/air (Koa) model:  0.0778 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00126 
       Mackay model           :  0.00279 
       Octanol/air (Koa) model:  0.862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1301 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.59
      Log Koc:  1.133 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.281E+008  hours   (1.784E+007 days)
    Half-Life from Model Lake :  4.67E+009  hours   (1.946E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       4.13e-005       8.52         1000       
   Water     30.4            360          1000       
   Soil      69.5            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 642 hr

    Click to predict properties on the Chemicalize site


    Advertisement