ChemSpider 2D Image | 2-(2-Methoxy-4-{[(2-methoxyethyl)amino]methyl}phenoxy)-1-(1-piperidinyl)ethanone | C18H28N2O4

2-(2-Methoxy-4-{[(2-methoxyethyl)amino]methyl}phenoxy)-1-(1-piperidinyl)ethanone

  • Molecular FormulaC18H28N2O4
  • Average mass336.426 Da
  • Monoisotopic mass336.204895 Da
  • ChemSpider ID2258470

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

2-(2-Methoxy-4-{[(2-methoxyethyl)amino]methyl}phenoxy)-1-(1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
2-(2-Methoxy-4-{[(2-methoxyethyl)amino]methyl}phenoxy)-1-(1-piperidinyl)ethanone [ACD/IUPAC Name]
2-(2-Méthoxy-4-{[(2-méthoxyéthyl)amino]méthyl}phénoxy)-1-(1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[2-methoxy-4-[[(2-methoxyethyl)amino]methyl]phenoxy]-1-(1-piperidinyl)- [ACD/Index Name]
(2-methoxyethyl)[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzyl]amine
2-(2-METHOXY-4-{[(2-METHOXYETHYL)AMINO]METHYL}PHENOXY)-1-(PIPERIDIN-1-YL)ETHAN-1-ONE
2-(2-methoxy-4-{[(2-methoxyethyl)amino]methyl}phenoxy)-1-(piperidin-1-yl)ethanone
2-[2-methoxy-4-[(2-methoxyethylamino)methyl]phenoxy]-1-piperidin-1-ylethanone
2-{2-Methoxy-4-[(2-methoxy-ethylamino)-methyl]-phenoxy}-1-piperidin-1-yl-ethanone
2-methoxy-N-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzyl]ethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42887728 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 494.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 252.8±28.7 °C
Index of Refraction: 1.527
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 2.04
ACD/KOC (pH 7.4): 36.44
Polar Surface Area: 60 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 302.2±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-008  (Modified Grain method)
    Subcooled liquid VP: 5.91E-007 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):  1156
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.284E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -13.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8678
   Biowin2 (Non-Linear Model)     :   0.9569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7556  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4798
   Biowin6 (MITI Non-Linear Model):   0.2139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4306
 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):  7.88E-005 Pa (5.91E-007 mm Hg)
  Log Koa (Koawin est  ): 14.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0381 
       Octanol/air (Koa) model:  137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.579 
       Mackay model           :  0.753 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.9085 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.666 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1018
      Log Koc:  3.008 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.754E+012  hours   (1.147E+011 days)
    Half-Life from Model Lake : 3.004E+013  hours   (1.252E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.44e-008       1.35         1000       
   Water     41.2            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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