ChemSpider 2D Image | 1-{4-[(2R)-2-Hydroxy-3-(4-methyl-1-piperidinyl)propoxy]phenyl}-1-propanone | C18H27NO3

1-{4-[(2R)-2-Hydroxy-3-(4-methyl-1-piperidinyl)propoxy]phenyl}-1-propanone

  • Molecular FormulaC18H27NO3
  • Average mass305.412 Da
  • Monoisotopic mass305.199097 Da
  • ChemSpider ID5714830

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-{4-[(2R)-2-Hydroxy-3-(4-methyl-1-piperidinyl)propoxy]phenyl}-1-propanon [German] [ACD/IUPAC Name]
1-{4-[(2R)-2-Hydroxy-3-(4-methyl-1-piperidinyl)propoxy]phenyl}-1-propanone [ACD/IUPAC Name]
1-{4-[(2R)-2-Hydroxy-3-(4-méthyl-1-pipéridinyl)propoxy]phényl}-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[4-[(2R)-2-hydroxy-3-(4-methyl-1-piperidinyl)propoxy]phenyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 464.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 234.4±25.9 °C
Index of Refraction: 1.526
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.32
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 3.47
ACD/KOC (pH 7.4): 29.71
Polar Surface Area: 50 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 285.9±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-009  (Modified Grain method)
    Subcooled liquid VP: 8.27E-008 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):  605
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6637.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-014  atm-m3/mole
   Group Method:   6.58E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.743E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -11.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6944
   Biowin2 (Non-Linear Model)     :   0.3457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3488  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4154
   Biowin6 (MITI Non-Linear Model):   0.1906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3892
 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):  1.1E-005 Pa (8.27E-008 mm Hg)
  Log Koa (Koawin est  ): 14.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.272 
       Octanol/air (Koa) model:  83.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.2347 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  292.5
      Log Koc:  2.466 

 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 = -0.131 (BCF = 0.7397)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.555E+010  hours   (6.479E+008 days)
    Half-Life from Model Lake : 1.696E+011  hours   (7.068E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       6.8e-006        1.8          1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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