ChemSpider 2D Image | 1-(4-Methoxybenzoyl)-4-piperidinecarboxylic acid | C14H17NO4

1-(4-Methoxybenzoyl)-4-piperidinecarboxylic acid

  • Molecular FormulaC14H17NO4
  • Average mass263.289 Da
  • Monoisotopic mass263.115753 Da
  • ChemSpider ID645115

More details:

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

1-(4-Methoxybenzoyl)-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-(4-Methoxybenzoyl)-4-piperidinecarboxylic acid [ACD/IUPAC Name]
1-(4-methoxybenzoyl)piperidine-4-carboxylic acid
4-Piperidinecarboxylic acid, 1-(4-methoxybenzoyl)- [ACD/Index Name]
510739-83-0 [RN]
Acide 1-(4-méthoxybenzoyl)-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
[510739-83-0] [RN]
1-(4-Isopropylphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid [ACD/IUPAC Name]
1-(4-Methoxybenzoyl)-4-piperidinecarboxylicacid
1-(4-Methoxy-benzoyl)-piperidine-4-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01875804 [DBID]
BAS 05271870 [DBID]
MLS000123074 [DBID]
SMR000123656 [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: 486.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 247.9±27.3 °C
    Index of Refraction: 1.569
    Molar Refractivity: 69.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.31
    ACD/LogD (pH 7.4): -1.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 67 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 210.8±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-008  (Modified Grain method)
    Subcooled liquid VP: 2.41E-006 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):  1399
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4184.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.870E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -12.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0369
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8696  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1360  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5565
   Biowin6 (MITI Non-Linear Model):   0.3976
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2689
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000321 Pa (2.41E-006 mm Hg)
  Log Koa (Koawin est  ): 14.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  27.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.252 
       Mackay model           :  0.428 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4002 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.34 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.31
      Log Koc:  1.626 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.963E+011  hours   (8.179E+009 days)
    Half-Life from Model Lake : 2.141E+012  hours   (8.922E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.49e-007       5.09         1000       
   Water     31              360          1000       
   Soil      68.9            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 637 hr

    Click to predict properties on the Chemicalize site


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