ChemSpider 2D Image | (2-Allyloxy-3-methoxy-benzyl)-(3-morpholin-4-yl-propyl)-amine | C18H28N2O3

(2-Allyloxy-3-methoxy-benzyl)-(3-morpholin-4-yl-propyl)-amine

  • Molecular FormulaC18H28N2O3
  • Average mass320.427 Da
  • Monoisotopic mass320.209991 Da
  • ChemSpider ID2409901

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

(2-Allyloxy-3-methoxy-benzyl)-(3-morpholin-4-yl-propyl)-amine
4-Morpholinepropanamine, N-[[3-methoxy-2-(2-propen-1-yloxy)phenyl]methyl]- [ACD/Index Name]
N-[2-(Allyloxy)-3-methoxybenzyl]-3-(4-morpholinyl)-1-propanamin [German] [ACD/IUPAC Name]
N-[2-(Allyloxy)-3-methoxybenzyl]-3-(4-morpholinyl)-1-propanamine [ACD/IUPAC Name]
N-[2-(Allyloxy)-3-méthoxybenzyl]-3-(4-morpholinyl)-1-propanamine [French] [ACD/IUPAC Name]
N-[2-(Allyloxy)-3-methoxybenzyl]-3-(morpholin-4-yl)propan-1-amine
[2-(allyloxy)-3-methoxybenzyl](3-morpholin-4-ylpropyl)amine
{[3-METHOXY-2-(PROP-2-EN-1-YLOXY)PHENYL]METHYL}[3-(MORPHOLIN-4-YL)PROPYL]AMINE
4-morpholinepropanamine, N-[[3-methoxy-2-(2-propenyloxy)phenyl]methyl]-
774189-46-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-970/42167320 [DBID]
BAS 09090606 [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: 442.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 221.1±28.7 °C
    Index of Refraction: 1.520
    Molar Refractivity: 92.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): -1.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.05
    Polar Surface Area: 43 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 304.8±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) =  1.83
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  407.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  154.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.58E-007  (Modified Grain method)
        Subcooled liquid VP: 5.46E-006 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):  2608
           log Kow used: 1.83 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5307.4 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.70E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.171E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.83  (KowWin est)
      Log Kaw used:  -11.820  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.650
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4600
       Biowin2 (Non-Linear Model)     :   0.1698
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1358  (months      )
       Biowin4 (Primary Survey Model) :   3.2852  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3637
       Biowin6 (MITI Non-Linear Model):   0.0906
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9326
     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):  0.000728 Pa (5.46E-006 mm Hg)
      Log Koa (Koawin est  ): 13.650
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00412 
           Octanol/air (Koa) model:  11 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.13 
           Mackay model           :  0.248 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 314.3344 E-12 cm3/molecule-sec
          Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    24.500 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
          Half-Life =     0.955 Days (at 7E11 mol/cm3)
          Half-Life =     22.920 Hrs
       Fraction sorbed to airborne particulates (phi): 0.189 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3057
          Log Koc:  3.485 
    
     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 = 0.707 (BCF = 5.095)
           log Kow used: 1.83 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.833E+010  hours   (1.18E+009 days)
        Half-Life from Model Lake :  3.09E+011  hours   (1.288E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.12  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.02  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       3.43e-007       0.789        1000       
       Water     27              1.44e+003    1000       
       Soil      72.9            2.88e+003    1000       
       Sediment  0.0888          1.3e+004     0          
         Persistence Time: 1.74e+003 hr
    
    
    
    
                        

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