ChemSpider 2D Image | 4-{(2S)-2-[(3,4-Dimethoxybenzoyl)oxy]propyl}morpholin-4-ium | C16H24NO5

4-{(2S)-2-[(3,4-Dimethoxybenzoyl)oxy]propyl}morpholin-4-ium

  • Molecular FormulaC16H24NO5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5318878

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-{(2S)-2-[(3,4-Dimethoxybenzoyl)oxy]propyl}morpholin-4-ium [ACD/IUPAC Name]
4-{(2S)-2-[(3,4-Dimethoxybenzoyl)oxy]propyl}morpholin-4-ium [German] [ACD/IUPAC Name]
4-{(2S)-2-[(3,4-Diméthoxybenzoyl)oxy]propyl}morpholin-4-ium [French] [ACD/IUPAC Name]
Morpholinium, 4-[(2S)-2-[(3,4-dimethoxybenzoyl)oxy]propyl]- [ACD/Index Name]

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

ZINC00316539 [DBID]

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-006  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  1.039e+004
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-013  atm-m3/mole
   Group Method:   2.45E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.916E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -10.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4856
   Biowin2 (Non-Linear Model)     :   0.8234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5462
   Biowin6 (MITI Non-Linear Model):   0.3621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1131
 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):  0.00292 Pa (2.19E-005 mm Hg)
  Log Koa (Koawin est  ): 11.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0358 
       Mackay model           :  0.0759 
       Octanol/air (Koa) model:  0.913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.1041 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111.2
      Log Koc:  2.046 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.321E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.759  days   
  Kb Half-Life at pH 7:       4.128  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.225 (BCF = 1.679)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.203E+008  hours   (1.751E+007 days)
    Half-Life from Model Lake : 4.585E+009  hours   (1.911E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.18e-005       1.47         1000       
   Water     38.1            900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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