ChemSpider 2D Image | 4-Chloro-3-(1-piperidinyl)benzoic acid | C12H14ClNO2

4-Chloro-3-(1-piperidinyl)benzoic acid

  • Molecular FormulaC12H14ClNO2
  • Average mass239.698 Da
  • Monoisotopic mass239.071304 Da
  • ChemSpider ID5488883

More details:

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

4-Chlor-3-(1-piperidinyl)benzoesäure [German] [ACD/IUPAC Name]
4-Chloro-3-(1-piperidinyl)benzoic acid [ACD/IUPAC Name]
4-chloro-3-(piperidin-1-yl)benzoic acid
886501-28-6 [RN]
Acide 4-chloro-3-(1-pipéridinyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-3-(1-piperidinyl)- [ACD/Index Name]
4-chloro-3-piperidin-1-ylbenzoic acid
4-Chloro-3-piperidin-1-yl-benzoic acid
4-chloro-3-piperidin-1-yl-benzoicacid
FS-1841
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: 419.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 207.2±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: 3.77
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 18.61
    ACD/KOC (pH 5.5): 125.89
    ACD/LogD (pH 7.4): 0.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.65
    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) =  4.06

 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):  9.239
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.643 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]:  1.290E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -7.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.328
      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  ): 11.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000451 
       Octanol/air (Koa) model:  0.0522 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.016 
       Mackay model           :  0.0348 
       Octanol/air (Koa) model:  0.807 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8007 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.395 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: 4.06 (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:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.00931         6.79         1000       
   Water     11.1            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3               8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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