ChemSpider 2D Image | 2-Chloro-4-(1-piperidinyl)benzoic acid | C12H14ClNO2

2-Chloro-4-(1-piperidinyl)benzoic acid

  • Molecular FormulaC12H14ClNO2
  • Average mass239.698 Da
  • Monoisotopic mass239.071304 Da
  • ChemSpider ID8713371

More details:

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

2-Chlor-4-(1-piperidinyl)benzoesäure [German] [ACD/IUPAC Name]
2-Chloro-4-(1-piperidinyl)benzoic acid [ACD/IUPAC Name]
2-chloro-4-(piperidin-1-yl)benzoic acid
313674-11-2 [RN]
Acide 2-chloro-4-(1-pipéridinyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-4-(1-piperidinyl)- [ACD/Index Name]
[313674-11-2] [RN]
2-Chloro-4-iodo-3-(trimethylsilyl)pyridine [ACD/IUPAC Name]
2-chloro-4-piperidin-1-ylbenzoic acid
2-Chloro-4-piperidinobenzenecarboxylic acid
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 423.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 209.7±25.9 °C
    Index of Refraction: 1.591
    Molar Refractivity: 62.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 9.49
    ACD/KOC (pH 5.5): 72.91
    ACD/LogD (pH 7.4): 0.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.26
    Polar Surface Area: 41 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 186.2±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-006  (Modified Grain method)
    Subcooled liquid VP: 4.99E-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):  18.12
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  197.78 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 :   1.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.579E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -7.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4226
   Biowin2 (Non-Linear Model)     :   0.0988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2959  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4206
   Biowin6 (MITI Non-Linear Model):   0.1877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2618
 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):  0.00665 Pa (4.99E-005 mm Hg)
  Log Koa (Koawin est  ): 10.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000451 
       Octanol/air (Koa) model:  0.0233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.016 
       Mackay model           :  0.0348 
       Octanol/air (Koa) model:  0.651 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3005 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.36
      Log Koc:  1.931 

 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: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.867E+005  hours   (2.861E+004 days)
    Half-Life from Model Lake : 7.492E+006  hours   (3.121E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.0093          3.99         1000       
   Water     11.7            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.39            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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