ChemSpider 2D Image | 1-[4-Ethoxy-3-(1-piperidinylmethyl)phenyl]ethanone | C16H23NO2

1-[4-Ethoxy-3-(1-piperidinylmethyl)phenyl]ethanone

  • Molecular FormulaC16H23NO2
  • Average mass261.359 Da
  • Monoisotopic mass261.172882 Da
  • ChemSpider ID1679271

More details:

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

1-[4-Ethoxy-3-(1-piperidinylmethyl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-Ethoxy-3-(1-piperidinylmethyl)phenyl]ethanone [ACD/IUPAC Name]
1-[4-Éthoxy-3-(1-pipéridinylméthyl)phényl]éthanone [French] [ACD/IUPAC Name]
1-[4-ethoxy-3-(piperidin-1-ylmethyl)phenyl]ethanone
Ethanone, 1-[4-ethoxy-3-(1-piperidinylmethyl)phenyl]- [ACD/Index Name]
1-[4-ethoxy-3-(piperidin-1-ylmethyl)phenyl]ethan-1-one
1-{4-ethoxy-3-[(piperidin-1-yl)methyl]phenyl}ethan-1-one
339058-63-8 [RN]
MFCD00607769 [MDL number]

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

AG-205/07943038 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 390.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 189.7±25.1 °C
Index of Refraction: 1.535
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 2.25
ACD/KOC (pH 7.4): 24.63
Polar Surface Area: 30 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 247.9±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-006  (Modified Grain method)
    Subcooled liquid VP: 7.92E-005 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):  281.3
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  677.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.021E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -7.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5566
   Biowin2 (Non-Linear Model)     :   0.2441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2375  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2805
   Biowin6 (MITI Non-Linear Model):   0.1399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4795
 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):  0.0106 Pa (7.92E-005 mm Hg)
  Log Koa (Koawin est  ): 11.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000284 
       Octanol/air (Koa) model:  0.0316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0102 
       Mackay model           :  0.0222 
       Octanol/air (Koa) model:  0.717 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.4513 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1792
      Log Koc:  3.253 

 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 = 1.047 (BCF = 11.15)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.176E+006  hours   (9.067E+004 days)
    Half-Life from Model Lake : 2.374E+007  hours   (9.891E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.00317         1.97         1000       
   Water     12.1            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.63            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

Click to predict properties on the Chemicalize site


Advertisement