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ChemSpider 2D Image | 3-Methoxy-4-(2-morpholino-2-oxoethoxy)benzaldehyde | C14H17NO5

3-Methoxy-4-(2-morpholino-2-oxoethoxy)benzaldehyde

  • Molecular FormulaC14H17NO5
  • Average mass279.289 Da
  • Monoisotopic mass279.110687 Da
  • ChemSpider ID601059

More details:

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

31438-76-3 [RN]
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzaldehyde
3-Methoxy-4-(2-morpholin-4-yl-2-oxo-ethoxy)-benzaldehyde
3-Methoxy-4-(2-morpholino-2-oxoethoxy)benzaldehyde
3-Methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]benzaldehyd [German] [ACD/IUPAC Name]
3-Methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]benzaldehyde [ACD/IUPAC Name]
3-Méthoxy-4-[2-(4-morpholinyl)-2-oxoéthoxy]benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]- [ACD/Index Name]
MFCD00736236 [MDL number]
31652-51-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0597/0027622 [DBID]
BAS 01864303 [DBID]
MLS000529178 [DBID]
SMR000121653 [DBID]
ZINC00059499 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 504.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 259.1±30.1 °C
    Index of Refraction: 1.561
    Molar Refractivity: 72.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.50
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 2.12
    ACD/KOC (pH 5.5): 59.63
    ACD/LogD (pH 7.4): 0.73
    ACD/BCF (pH 7.4): 2.12
    ACD/KOC (pH 7.4): 59.63
    Polar Surface Area: 65 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 223.9±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) =  -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-007  (Modified Grain method)
    Subcooled liquid VP: 4.54E-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):  3.213e+004
       log Kow used: -0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.471E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (KowWin est)
  Log Kaw used:  -13.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0258
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9914  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9646
   Biowin6 (MITI Non-Linear Model):   0.9157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3304
 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):  0.000605 Pa (4.54E-006 mm Hg)
  Log Koa (Koawin est  ): 12.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00496 
       Octanol/air (Koa) model:  1.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.2370 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.218 (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: -0.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.859E+011  hours   (2.441E+010 days)
    Half-Life from Model Lake : 6.392E+012  hours   (2.663E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.84e-008       2.94         1000       
   Water     46.2            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr

    Click to predict properties on the Chemicalize site


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