ChemSpider 2D Image | 1-Benzyl-4-piperidine aceticacid | C14H19NO2

1-Benzyl-4-piperidine aceticacid

  • Molecular FormulaC14H19NO2
  • Average mass233.306 Da
  • Monoisotopic mass233.141586 Da
  • ChemSpider ID8808759

More details:

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

(1-Benzyl-4-piperidinyl)acetic acid [ACD/IUPAC Name]
(1-Benzyl-4-piperidinyl)essigsäure [German] [ACD/IUPAC Name]
(1-benzylpiperidin-4-yl)acetic acid
130927-83-2 [RN]
1-Benzyl-4-piperidine aceticacid
1-Benzyl-4-piperidineacetic acid
2-(1-benzylpiperidin-4-yl)acetic acid
4-Piperidineacetic acid, 1-(phenylmethyl)- [ACD/Index Name]
Acide (1-benzyl-4-pipéridinyl)acétique [French] [ACD/IUPAC Name]
(1-Benzyl-piperidin-4-yl)-acetic acid
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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: 378.0±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 182.4±20.4 °C
    Index of Refraction: 1.554
    Molar Refractivity: 66.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): -0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.17
    ACD/LogD (pH 7.4): -0.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.20
    Polar Surface Area: 41 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 208.0±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) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-010  (Modified Grain method)
    Subcooled liquid VP: 6.34E-007 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):  568.6
       log Kow used: -0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4140.8 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 :   3.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.002E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -8.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6320
   Biowin2 (Non-Linear Model)     :   0.4788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8154  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2405
   Biowin6 (MITI Non-Linear Model):   0.1004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7329
 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):  8.45E-005 Pa (6.34E-007 mm Hg)
  Log Koa (Koawin est  ): 8.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  7.6E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.562 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.00605 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.7171 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  757.7
      Log Koc:  2.880 

 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: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.981E+007  hours   (1.242E+006 days)
    Half-Life from Model Lake : 3.252E+008  hours   (1.355E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0029          2.36         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr

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