ChemSpider 2D Image | 1-{2-[2-Hydroxy-3-(1-piperidinyl)propoxy]phenyl}-3-phenyl-1-propanone | C23H29NO3

1-{2-[2-Hydroxy-3-(1-piperidinyl)propoxy]phenyl}-3-phenyl-1-propanone

  • Molecular FormulaC23H29NO3
  • Average mass367.481 Da
  • Monoisotopic mass367.214752 Da
  • ChemSpider ID2132422

More details:

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

1-{2-[2-Hydroxy-3-(1-piperidinyl)propoxy]phenyl}-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-{2-[2-Hydroxy-3-(1-piperidinyl)propoxy]phenyl}-3-phenyl-1-propanone [ACD/IUPAC Name]
1-{2-[2-Hydroxy-3-(1-pipéridinyl)propoxy]phényl}-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[2-[2-hydroxy-3-(1-piperidinyl)propoxy]phenyl]-3-phenyl- [ACD/Index Name]
1-(2-(2-hydroxy-3-(piperidin-1-yl)propoxy)phenyl)-3-phenylpropan-1-one
1-[2-(2-Hydroxy-3-piperidin-1-yl-propoxy)-phenyl]-3-phenyl-propan-1-one
1-{2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}-3-phenylpropan-1-one
63148-67-4 [RN]
CHEMBL319952
GNF-PF-5152
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 549.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 286.2±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.72
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 15.42
ACD/KOC (pH 7.4): 88.13
Polar Surface Area: 50 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 326.6±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-012  (Modified Grain method)
    Subcooled liquid VP: 4.39E-010 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):  20.34
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-015  atm-m3/mole
   Group Method:   8.10E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -13.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8476
   Biowin2 (Non-Linear Model)     :   0.7020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1588  (months      )
   Biowin4 (Primary Survey Model) :   3.1502  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2226
   Biowin6 (MITI Non-Linear Model):   0.0806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7703
 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):  5.85E-008 Pa (4.39E-010 mm Hg)
  Log Koa (Koawin est  ): 17.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.3 
       Octanol/air (Koa) model:  2.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.6638 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.863 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    :  7416
      Log Koc:  3.870 

 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 = 0.863 (BCF = 7.286)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.386E+012  hours   (5.774E+010 days)
    Half-Life from Model Lake : 1.512E+013  hours   (6.298E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       1.04e-005       1.73         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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