ChemSpider 2D Image | 2-(4-Morpholinylmethyl)-1-(2,3,4-trimethoxyphenyl)-2-propen-1-one | C17H23NO5

2-(4-Morpholinylmethyl)-1-(2,3,4-trimethoxyphenyl)-2-propen-1-one

  • Molecular FormulaC17H23NO5
  • Average mass321.368 Da
  • Monoisotopic mass321.157623 Da
  • ChemSpider ID115420

More details:

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

2-(4-Morpholinylmethyl)-1-(2,3,4-trimethoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-(4-Morpholinylmethyl)-1-(2,3,4-trimethoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
2-(4-Morpholinylméthyl)-1-(2,3,4-triméthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-(Morpholin-4-ylmethyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
2-Propen-1-one, 2-(4-morpholinylmethyl)-1-(2,3,4-trimethoxyphenyl)- [ACD/Index Name]
100754-69-6 [RN]
2-Mmtma
2-morpholinomethyl-2',3',4'-trimethoxyacrylophenone
2-Propen-1-one,2-(4-morpholinylmethyl)-1-(2,3,4-trimethoxyphenyl)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 478.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.1±28.7 °C
Index of Refraction: 1.520
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 6.66
ACD/KOC (pH 5.5): 117.91
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.71
ACD/KOC (pH 7.4): 189.55
Polar Surface Area: 57 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 285.5±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-007  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  1.577e+004
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12309 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.535E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -12.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4445
   Biowin2 (Non-Linear Model)     :   0.2859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0287  (months      )
   Biowin4 (Primary Survey Model) :   3.2955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5345
   Biowin6 (MITI Non-Linear Model):   0.2375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3846
 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):  0.000804 Pa (6.03E-006 mm Hg)
  Log Koa (Koawin est  ): 13.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00373 
       Octanol/air (Koa) model:  8.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 356.9920 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.572 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231
      Log Koc:  2.364 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.841E+011  hours   (7.673E+009 days)
    Half-Life from Model Lake : 2.009E+012  hours   (8.37E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       7.15e-008       0.698        1000       
   Water     44.3            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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