ChemSpider 2D Image | 4-[2-({3-Methoxy-4-[(3-methylbenzyl)oxy]benzyl}ammonio)ethyl]morpholin-4-ium | C22H32N2O3

4-[2-({3-Methoxy-4-[(3-methylbenzyl)oxy]benzyl}ammonio)ethyl]morpholin-4-ium

  • Molecular FormulaC22H32N2O3
  • Average mass372.500 Da
  • Monoisotopic mass372.240204 Da
  • ChemSpider ID5778615

  • Charge - Charge

More details:

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

4-[2-({3-Methoxy-4-[(3-methylbenzyl)oxy]benzyl}ammonio)ethyl]morpholin-4-ium [ACD/IUPAC Name]
4-[2-({3-Methoxy-4-[(3-methylbenzyl)oxy]benzyl}ammonio)ethyl]morpholin-4-ium [German] [ACD/IUPAC Name]
4-[2-({3-Méthoxy-4-[(3-méthylbenzyl)oxy]benzyl}ammonio)éthyl]morpholin-4-ium [French] [ACD/IUPAC Name]
Morpholinium, 4-[2-[[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]ammonio]ethyl]- [ACD/Index Name]

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

ZINC05019865 [DBID]

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

Density:
Boiling Point: 510.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.4±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.51
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 11.46
ACD/KOC (pH 7.4): 84.43
Polar Surface Area: 49 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-009  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  214.2
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  265.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.530E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -13.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4909
   Biowin2 (Non-Linear Model)     :   0.1517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9503  (months      )
   Biowin4 (Primary Survey Model) :   3.1445  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1160
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5248
 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):  2.16E-005 Pa (1.62E-007 mm Hg)
  Log Koa (Koawin est  ): 15.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.139 
       Octanol/air (Koa) model:  1.79E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.834 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.4059 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.721 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.109E+004
      Log Koc:  4.493 

 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 = 1.414 (BCF = 25.95)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.963E+011  hours   (2.484E+010 days)
    Half-Life from Model Lake : 6.505E+012  hours   (2.71E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       8.25e-008       0.857        1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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