ChemSpider 2D Image | 3-(1-Piperidinylmethyl)benzoic acid | C13H17NO2

3-(1-Piperidinylmethyl)benzoic acid

  • Molecular FormulaC13H17NO2
  • Average mass219.280 Da
  • Monoisotopic mass219.125931 Da
  • ChemSpider ID362095

More details:

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

158861-24-6 [RN]
3-(1-Piperidinylmethyl)benzoesäure [German] [ACD/IUPAC Name]
3-(1-Piperidinylmethyl)benzoic acid [ACD/IUPAC Name]
3-(Piperidin-1-ylmethyl)benzoic acid
Acide 3-(1-pipéridinylméthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-(1-piperidinylmethyl)- [ACD/Index Name]
[158861-24-6] [RN]
3-((PIPERIDIN-1-YL)METHYL)BENZOIC ACID
3-(1-Piperidinylmethyl)-benzoic acid
3-(Piperidin-1-ylmethyl)benzoicacid
More...

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

NCGC00013259 [DBID]
NCI60_001629 [DBID]
NCIStruc1_000499 [DBID]
NCIStruc2_000339 [DBID]
NSC19496 [DBID]
NSC-19496 [DBID]
ZINC03953890 [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: 362.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 173.0±23.2 °C
    Index of Refraction: 1.580
    Molar Refractivity: 62.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.27
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.29
    Polar Surface Area: 41 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 188.3±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-006  (Modified Grain method)
    Subcooled liquid VP: 7.37E-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):  97.33
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  992.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.743E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -8.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6147
   Biowin2 (Non-Linear Model)     :   0.5236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4277
   Biowin6 (MITI Non-Linear Model):   0.3405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9623
 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):  0.00983 Pa (7.37E-005 mm Hg)
  Log Koa (Koawin est  ): 11.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000305 
       Octanol/air (Koa) model:  0.0959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  0.885 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.1352 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  419.4
      Log Koc:  2.623 

 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: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.417E+007  hours   (5.903E+005 days)
    Half-Life from Model Lake : 1.545E+008  hours   (6.439E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.000474        2.51         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.287           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement