Found 1 result

Search term: 85098-64-2 (Found by approved synonym)
ChemSpider 2D Image | 1-benzyl-4-anilinopiperidine-4-carboxylic acid | C19H22N2O2

1-benzyl-4-anilinopiperidine-4-carboxylic acid

  • Molecular FormulaC19H22N2O2
  • Average mass310.390 Da
  • Monoisotopic mass310.168121 Da
  • ChemSpider ID39690

More details:

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

1-benzyl-4-(phenylamino)piperidine-4-carboxylic acid
1-benzyl-4-anilinopiperidine-4-carboxylic acid
285-415-7 [EINECS]
4-(phenylamino)-1-(phenylmethyl)-4-piperidinecarboxylic acid
4-Anilino-1-benzyl-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
4-Anilino-1-benzyl-4-piperidinecarboxylic acid [ACD/IUPAC Name]
4-anilino-1-benzylpiperidine-4-carboxylic acid
4-Piperidinecarboxylic acid, 4-(phenylamino)-1-(phenylmethyl)- [ACD/Index Name]
85098-64-2 [RN]
Acide 4-anilino-1-benzyl-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
More...

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

B4386XQ54S [DBID]
AIDS125477 [DBID]
AIDS-125477 [DBID]
CCRIS 4693 [DBID]
NCGC00013811 [DBID]
NCI60_041615 [DBID]
NCIStruc1_001410 [DBID]
NCIStruc2_001530 [DBID]
NSC 73748 [DBID]
NSC73748 [DBID]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 495.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 253.5±28.7 °C
    Index of Refraction: 1.644
    Molar Refractivity: 91.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): -0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.49
    ACD/LogD (pH 7.4): -0.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.38
    Polar Surface Area: 53 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 60.6±3.0 dyne/cm
    Molar Volume: 251.4±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-012  (Modified Grain method)
    Subcooled liquid VP: 3.82E-009 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):  124.1
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1926.9 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 :   2.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.569E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -11.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3057
   Biowin2 (Non-Linear Model)     :   0.0469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2454  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0996
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6694
 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):  5.09E-007 Pa (3.82E-009 mm Hg)
  Log Koa (Koawin est  ): 11.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89 
       Octanol/air (Koa) model:  0.162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.9034 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3484
      Log Koc:  3.542 

 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: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.029E+010  hours   (1.679E+009 days)
    Half-Life from Model Lake : 4.396E+011  hours   (1.832E+010 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       0.000203        1.75         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

    Click to predict properties on the Chemicalize site


    Advertisement