ChemSpider 2D Image | N-{2-[(2S)-3-{[1-(4-Chlorobenzyl)-4-piperidinyl]amino}-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl}acetamide | C24H32ClN3O4

N-{2-[(2S)-3-{[1-(4-Chlorobenzyl)-4-piperidinyl]amino}-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl}acetamide

  • Molecular FormulaC24H32ClN3O4
  • Average mass461.982 Da
  • Monoisotopic mass461.208130 Da
  • ChemSpider ID8370832

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Acetamide, N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]-4-piperidinyl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]- [ACD/Index Name]
N-{2-[(2S)-3-{[1-(4-Chlorbenzyl)-4-piperidinyl]amino}-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl}acetamid [German] [ACD/IUPAC Name]
N-{2-[(2S)-3-{[1-(4-Chlorobenzyl)-4-piperidinyl]amino}-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl}acetamide [ACD/IUPAC Name]
N-{2-[(2S)-3-{[1-(4-Chlorobenzyl)-4-pipéridinyl]amino}-2-hydroxy-2-méthylpropoxy]-4-hydroxyphényl}acétamide [French] [ACD/IUPAC Name]
ACETAMIDE, N-[2-[(2S)-3-[[1-[(4-CHLOROPHENYL)METHYL]-4-PIPERIDINYL]AMINO]-2-HYDROXY- 2-METHYLPROPOXY]-4-HYDROXYPHENYL]-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 696.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 375.1±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 125.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 17.53
Polar Surface Area: 94 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 357.1±5.0 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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-017  (Modified Grain method)
    Subcooled liquid VP: 1.16E-014 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):  62.48
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46032 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 :   2.25E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.946E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -24.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5677
   Biowin2 (Non-Linear Model)     :   0.0721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4732  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9399  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0611
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3302
 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):  1.55E-012 Pa (1.16E-014 mm Hg)
  Log Koa (Koawin est  ): 25.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+006 
       Octanol/air (Koa) model:  8.83E+012 
   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 = 438.6774 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.555 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    :  2.152E+004
      Log Koc:  4.333 

 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 = 0.474 (BCF = 2.975)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.593E+022  hours   (2.33E+021 days)
    Half-Life from Model Lake : 6.101E+023  hours   (2.542E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       2.19e-011       0.585        1000       
   Water     36.8            4.32e+003    1000       
   Soil      63.1            8.64e+003    1000       
   Sediment  0.0974          3.89e+004    0          
     Persistence Time: 2.09e+003 hr

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