ChemSpider 2D Image | [2-(4-Morpholinyl)-2-oxoethoxy]acetic acid | C8H13NO5

[2-(4-Morpholinyl)-2-oxoethoxy]acetic acid

  • Molecular FormulaC8H13NO5
  • Average mass203.193 Da
  • Monoisotopic mass203.079376 Da
  • ChemSpider ID5654645

More details:

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

[2-(4-Morpholinyl)-2-oxoethoxy]acetic acid [ACD/IUPAC Name]
[2-(4-Morpholinyl)-2-oxoethoxy]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[2-(4-morpholinyl)-2-oxoethoxy]- [ACD/Index Name]
Acide [2-(4-morpholinyl)-2-oxoéthoxy]acétique [French] [ACD/IUPAC Name]
(2-morpholin-4-yl-2-oxoethoxy)acetic acid
(2-Morpholin-4-yl-2-oxo-ethoxy)-acetic acid
[2-(morpholin-4-yl)-2-oxoethoxy]acetic acid
2-(2-morpholin-4-yl-2-oxoethoxy)acetic acid
2-(2-morpholino-2-oxoethoxy)acetic acid
2-[2-(MORPHOLIN-4-YL)-2-OXOETHOXY]ACETIC ACID
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 465.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±6.0 kJ/mol
    Flash Point: 235.1±28.7 °C
    Index of Refraction: 1.502
    Molar Refractivity: 45.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.83
    ACD/LogD (pH 5.5): -3.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 153.8±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) =  -1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-006  (Modified Grain method)
    Subcooled liquid VP: 9.51E-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):  1e+006
       log Kow used: -1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.147E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.90  (KowWin est)
  Log Kaw used:  -13.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2389
   Biowin2 (Non-Linear Model)     :   0.0323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0432  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1261  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5961
   Biowin6 (MITI Non-Linear Model):   0.5673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4876
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0127 Pa (9.51E-005 mm Hg)
  Log Koa (Koawin est  ): 11.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000237 
       Octanol/air (Koa) model:  0.047 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00847 
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.79 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8875 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.184E+011  hours   (2.16E+010 days)
    Half-Life from Model Lake : 5.655E+012  hours   (2.356E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.83e-008       3.96         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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