ChemSpider 2D Image | (2E)-3-[4-(Benzyloxy)-3-methoxyphenyl]-1-(4-morpholinyl)-2-propen-1-one | C21H23NO4

(2E)-3-[4-(Benzyloxy)-3-methoxyphenyl]-1-(4-morpholinyl)-2-propen-1-one

  • Molecular FormulaC21H23NO4
  • Average mass353.412 Da
  • Monoisotopic mass353.162720 Da
  • ChemSpider ID1004805
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-[4-(Benzyloxy)-3-methoxyphenyl]-1-(4-morpholinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-[4-(Benzyloxy)-3-methoxyphenyl]-1-(4-morpholinyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-[4-(Benzyloxy)-3-méthoxyphényl]-1-(4-morpholinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-[4-(benzyloxy)-3-methoxyphenyl]-1-(morpholin-4-yl)prop-2-en-1-one
2-propen-1-one, 3-[3-methoxy-4-(phenylmethoxy)phenyl]-1-(4-morpholinyl)-, (2E)- [ACD/Index Name]
(2E)-3-[3-methoxy-4-(phenylmethoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
(E)-3-(4-(benzyloxy)-3-methoxyphenyl)-1-morpholinoprop-2-en-1-one
(E)-3-(4-benzoxy-3-methoxy-phenyl)-1-morpholino-prop-2-en-1-one
4-{3-[4-(benzyloxy)-3-methoxyphenyl]acryloyl}morpholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000677061 [DBID]
SMR000270883 [DBID]
ZINC00951236 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.2±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.61
ACD/KOC (pH 5.5): 834.16
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.61
ACD/KOC (pH 7.4): 834.16
Polar Surface Area: 48 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 297.4±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-009  (Modified Grain method)
    Subcooled liquid VP: 8.42E-008 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):  46.38
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.243E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -12.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8340
   Biowin2 (Non-Linear Model)     :   0.9720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6927  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2810
   Biowin6 (MITI Non-Linear Model):   0.0836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8923
 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):  1.12E-005 Pa (8.42E-008 mm Hg)
  Log Koa (Koawin est  ): 15.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  705 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.4215 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 107.0815 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.229 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.199 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6268
      Log Koc:  3.797 

 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 = 1.198 (BCF = 15.78)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.474E+011  hours   (1.864E+010 days)
    Half-Life from Model Lake : 4.881E+012  hours   (2.034E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       3.05e-007       2.25         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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