ChemSpider 2D Image | 1-(2-Hydroxy-3-methoxybenzyl)-N-[3-(4-morpholinyl)propyl]-4-piperidinecarboxamide | C21H33N3O4

1-(2-Hydroxy-3-methoxybenzyl)-N-[3-(4-morpholinyl)propyl]-4-piperidinecarboxamide

  • Molecular FormulaC21H33N3O4
  • Average mass391.504 Da
  • Monoisotopic mass391.247101 Da
  • ChemSpider ID2404738

More details:

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

1-(2-Hydroxy-3-methoxybenzyl)-N-[3-(4-morpholinyl)propyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(2-Hydroxy-3-methoxybenzyl)-N-[3-(4-morpholinyl)propyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(2-Hydroxy-3-méthoxybenzyl)-N-[3-(4-morpholinyl)propyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
1-(2-hydroxy-3-methoxybenzyl)-N-[3-(morpholin-4-yl)propyl]piperidine-4-carboxamide
1-(2-Hydroxy-3-methoxy-benzyl)-piperidine-4-carboxylic acid (3-morpholin-4-yl-propyl)-amide
1-[(2-HYDROXY-3-METHOXYPHENYL)METHYL]-N-[3-(MORPHOLIN-4-YL)PROPYL]PIPERIDINE-4-CARBOXAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 593.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 312.8±30.1 °C
Index of Refraction: 1.556
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): -2.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.47
Polar Surface Area: 74 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 335.9±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-013  (Modified Grain method)
    Subcooled liquid VP: 8.14E-011 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):  960.1
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.055E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -20.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2611
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7598  (months      )
   Biowin4 (Primary Survey Model) :   3.0194  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0532
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0959
 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):  1.09E-008 Pa (8.14E-011 mm Hg)
  Log Koa (Koawin est  ): 21.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  276 
       Octanol/air (Koa) model:  7.18E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.0980 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.996 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.011E+004
      Log Koc:  4.303 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.098E+019  hours   (1.291E+018 days)
    Half-Life from Model Lake : 3.379E+020  hours   (1.408E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.28e-012       0.833        1000       
   Water     46.4            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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