ChemSpider 2D Image | 3-{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]CARBAMOYL}PROPANOIC ACID | C16H22N2O3

3-{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]CARBAMOYL}PROPANOIC ACID

  • Molecular FormulaC16H22N2O3
  • Average mass290.358 Da
  • Monoisotopic mass290.163055 Da
  • ChemSpider ID921549

More details:

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

3-({4-[(PIPERIDIN-1-YL)METHYL]PHENYL}CARBAMOYL)PROPANOIC ACID
3-{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]CARBAMOYL}PROPANOIC ACID
4-Oxo-4-{[4-(1-piperidinylmethyl)phenyl]amino}butanoic acid [ACD/IUPAC Name]
4-Oxo-4-{[4-(1-piperidinylmethyl)phenyl]amino}butansäure [German] [ACD/IUPAC Name]
4-oxo-4-{[4-(piperidin-1-ylmethyl)phenyl]amino}butanoic acid
510764-96-2 [RN]
Acide 4-oxo-4-{[4-(1-pipéridinylméthyl)phényl]amino}butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-4-[[4-(1-piperidinylmethyl)phenyl]amino]- [ACD/Index Name]
3-{N-[4-(piperidylmethyl)phenyl]carbamoyl}propanoic acid
4-oxo-4-((4-(piperidin-1-ylmethyl)phenyl)amino)butanoic acid
More...

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

BAS 05596341 [DBID]
MFCD03724817 [DBID]
NSC 620336 [DBID]
ZINC00795284 [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: 522.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 269.5±27.3 °C
    Index of Refraction: 1.600
    Molar Refractivity: 80.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): -1.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.98
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 70 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 236.5±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-012  (Modified Grain method)
    Subcooled liquid VP: 6.28E-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):  296.3
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15883 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 :   3.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.055E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -14.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6869
   Biowin2 (Non-Linear Model)     :   0.4993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6131  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2459
   Biowin6 (MITI Non-Linear Model):   0.0929
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5570
 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):  8.37E-007 Pa (6.28E-009 mm Hg)
  Log Koa (Koawin est  ): 16.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58 
       Octanol/air (Koa) model:  1.59E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5342 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.7
      Log Koc:  2.298 

 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: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.9E+013  hours   (1.208E+012 days)
    Half-Life from Model Lake : 3.164E+014  hours   (1.318E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       1.15e-007       2.15         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement