ChemSpider 2D Image | 4-(4,4-Dimethyl-1-piperidinyl)benzoic acid | C14H19NO2

4-(4,4-Dimethyl-1-piperidinyl)benzoic acid

  • Molecular FormulaC14H19NO2
  • Average mass233.306 Da
  • Monoisotopic mass233.141586 Da
  • ChemSpider ID9710761

More details:

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

4-(4,4-Dimethyl-1-piperidinyl)benzoesäure [German] [ACD/IUPAC Name]
4-(4,4-Dimethyl-1-piperidinyl)benzoic acid [ACD/IUPAC Name]
4-(4,4-Dimethyl-piperidin-1-yl)-ben; zoic acid
4-(4,4-Dimethylpiperidin-1-yl)benzoic acid
406233-26-9 [RN]
Acide 4-(4,4-diméthyl-1-pipéridinyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4,4-dimethyl-1-piperidinyl)- [ACD/Index Name]
MFCD09031689 [MDL number]
[406233-26-9] [RN]
1,3-Dimethyl-1H-pyrazole-4-carboxylic acid [ACD/IUPAC Name]
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 388.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 188.5±23.2 °C
    Index of Refraction: 1.546
    Molar Refractivity: 67.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 1.05
    ACD/KOC (pH 5.5): 7.13
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.69
    Polar Surface Area: 41 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 212.6±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-006  (Modified Grain method)
    Subcooled liquid VP: 6.56E-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):  6.41
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.978 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 :   3.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.529E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -6.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4241
   Biowin2 (Non-Linear Model)     :   0.1385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0774  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4904
   Biowin6 (MITI Non-Linear Model):   0.3230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3283
 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):  0.00875 Pa (6.56E-005 mm Hg)
  Log Koa (Koawin est  ): 11.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000343 
       Octanol/air (Koa) model:  0.0366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0122 
       Mackay model           :  0.0267 
       Octanol/air (Koa) model:  0.745 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.3137 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.7
      Log Koc:  2.089 

 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: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.857E+005  hours   (1.19E+004 days)
    Half-Life from Model Lake : 3.117E+006  hours   (1.299E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.019           3.24         1000       
   Water     11.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  5.13            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement