ChemSpider 2D Image | 2-(2,6-Dimethyl-4-morpholinyl)-2-oxoethyl 3,4-diethoxybenzoate | C19H27NO6

2-(2,6-Dimethyl-4-morpholinyl)-2-oxoethyl 3,4-diethoxybenzoate

  • Molecular FormulaC19H27NO6
  • Average mass365.421 Da
  • Monoisotopic mass365.183838 Da
  • ChemSpider ID4169074

More details:

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

2-(2,6-Dimethyl-4-morpholinyl)-2-oxoethyl 3,4-diethoxybenzoate [ACD/IUPAC Name]
2-(2,6-Dimethyl-4-morpholinyl)-2-oxoethyl-3,4-diethoxybenzoat [German] [ACD/IUPAC Name]
3,4-Diéthoxybenzoate de 2-(2,6-diméthyl-4-morpholinyl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-diethoxy-, 2-(2,6-dimethyl-4-morpholinyl)-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 538.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.2±30.1 °C
Index of Refraction: 1.507
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 47.06
ACD/KOC (pH 5.5): 548.17
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 47.06
ACD/KOC (pH 7.4): 548.17
Polar Surface Area: 74 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 323.1±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-009  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  82.56
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  459.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.524E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -12.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8744
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8994  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7262
   Biowin6 (MITI Non-Linear Model):   0.4470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1489
 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):  3.96E-005 Pa (2.97E-007 mm Hg)
  Log Koa (Koawin est  ): 14.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0758 
       Octanol/air (Koa) model:  55.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.732 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.3472 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  208.2
      Log Koc:  2.318 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.716E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.091  days   
  Kb Half-Life at pH 7:       4.657  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.906 (BCF = 8.062)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.352E+010  hours   (3.48E+009 days)
    Half-Life from Model Lake : 9.112E+011  hours   (3.797E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       5.91e-007       3.5          1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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