ChemSpider 2D Image | 1-[4-(Benzyloxy)benzyl]-N-(2-hydroxypropyl)-4-piperidinecarboxamide | C23H30N2O3

1-[4-(Benzyloxy)benzyl]-N-(2-hydroxypropyl)-4-piperidinecarboxamide

  • Molecular FormulaC23H30N2O3
  • Average mass382.496 Da
  • Monoisotopic mass382.225647 Da
  • ChemSpider ID570702

More details:






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

1-[4-(Benzyloxy)benzyl]-N-(2-hydroxypropyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[4-(Benzyloxy)benzyl]-N-(2-hydroxypropyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[4-(Benzyloxy)benzyl]-N-(2-hydroxypropyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, N-(2-hydroxypropyl)-1-[[4-(phenylmethoxy)phenyl]methyl]- [ACD/Index Name]
1-(4-Benzyloxy-benzyl)-piperidine-4-carboxylic acid (2-hydroxy-propyl)-amide
1-[4-(benzyloxy)benzyl]-N-(2-hydroxypropyl)piperidine-4-carboxamide

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

BAS 11101318 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 593.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 312.6±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.30
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 11.24
ACD/KOC (pH 7.4): 115.01
Polar Surface Area: 62 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 331.5±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-014  (Modified Grain method)
    Subcooled liquid VP: 3.04E-012 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):  18.03
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  821.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.048E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -16.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9891
   Biowin2 (Non-Linear Model)     :   0.9612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1687  (months      )
   Biowin4 (Primary Survey Model) :   3.4248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0254
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8113
 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):  4.05E-010 Pa (3.04E-012 mm Hg)
  Log Koa (Koawin est  ): 19.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E+003 
       Octanol/air (Koa) model:  1.06E+007 
   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 = 162.8266 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.415E+004
      Log Koc:  4.383 

 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 = 0.758 (BCF = 5.728)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.67E+015  hours   (1.529E+014 days)
    Half-Life from Model Lake : 4.004E+016  hours   (1.668E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       7.82e-007       1.58         1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.171           1.3e+004     0          
     Persistence Time: 2.54e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form