ChemSpider 2D Image | N-[2-(Benzyloxy)-3-ethoxybenzyl]-3-(4-morpholinyl)-1-propanamine | C23H32N2O3

N-[2-(Benzyloxy)-3-ethoxybenzyl]-3-(4-morpholinyl)-1-propanamine

  • Molecular FormulaC23H32N2O3
  • Average mass384.512 Da
  • Monoisotopic mass384.241302 Da
  • ChemSpider ID2261558

More details:

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

4-Morpholinepropanamine, N-[[3-ethoxy-2-(phenylmethoxy)phenyl]methyl]- [ACD/Index Name]
N-[2-(Benzyloxy)-3-ethoxybenzyl]-3-(4-morpholinyl)-1-propanamin [German] [ACD/IUPAC Name]
N-[2-(Benzyloxy)-3-ethoxybenzyl]-3-(4-morpholinyl)-1-propanamine [ACD/IUPAC Name]
N-[2-(Benzyloxy)-3-éthoxybenzyl]-3-(4-morpholinyl)-1-propanamine [French] [ACD/IUPAC Name]
(2-Benzyloxy-3-ethoxy-benzyl)-(3-morpholin-4-yl-propyl)-amine
[2-(benzyloxy)-3-ethoxybenzyl](3-morpholin-4-ylpropyl)amine
{[2-(BENZYLOXY)-3-ETHOXYPHENYL]METHYL}[3-(MORPHOLIN-4-YL)PROPYL]AMINE
875001-71-1 [RN]
ACQHJGYJMXDZAO-UHFFFAOYSA-N
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41850989 [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: 517.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.5±30.1 °C
    Index of Refraction: 1.550
    Molar Refractivity: 112.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): -0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 5.14
    ACD/KOC (pH 7.4): 35.91
    Polar Surface Area: 43 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 353.9±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
    Subcooled liquid VP: 8.31E-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):  74.71
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.246E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -12.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5576
   Biowin2 (Non-Linear Model)     :   0.3322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0162  (months      )
   Biowin4 (Primary Survey Model) :   3.1976  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1399
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9783
 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):  1.11E-005 Pa (8.31E-008 mm Hg)
  Log Koa (Koawin est  ): 16.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.271 
       Octanol/air (Koa) model:  3.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.2233 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.823 Min
   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    :  6.666E+004
      Log Koc:  4.824 

 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 = 1.749 (BCF = 56.11)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.802E+011  hours   (1.584E+010 days)
    Half-Life from Model Lake : 4.147E+012  hours   (1.728E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       2.31e-007       0.861        1000       
   Water     9.99            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.386           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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