ChemSpider 2D Image | (4Z)-4-(4-Ethoxy-3-methoxybenzylidene)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5(4H)-one | C22H23NO7

(4Z)-4-(4-Ethoxy-3-methoxybenzylidene)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5(4H)-one

  • Molecular FormulaC22H23NO7
  • Average mass413.421 Da
  • Monoisotopic mass413.147461 Da
  • ChemSpider ID1386151
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-4-(4-Ethoxy-3-methoxybenzyliden)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4Z)-4-(4-Ethoxy-3-methoxybenzylidene)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4Z)-4-(4-Éthoxy-3-méthoxybenzylidène)-2-(3,4,5-triméthoxyphényl)-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Oxazolone, 4-[(4-ethoxy-3-methoxyphenyl)methylene]-2-(3,4,5-trimethoxyphenyl)-, (4Z)- [ACD/Index Name]
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
313264-14-1 [RN]
AC1LWM7L
AKOS002075508
C22H23NO7
MolPort-002-509-498
More...

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

ZINC02097402 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 547.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 211.3±27.3 °C
Index of Refraction: 1.550
Molar Refractivity: 107.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 88.62
ACD/KOC (pH 5.5): 862.29
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.62
ACD/KOC (pH 7.4): 862.30
Polar Surface Area: 85 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 337.6±7.0 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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-011  (Modified Grain method)
    Subcooled liquid VP: 2.03E-009 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):  5.319
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.186E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -10.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3845
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1352  (months      )
   Biowin4 (Primary Survey Model) :   3.8658  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9008
   Biowin6 (MITI Non-Linear Model):   0.6912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9755
 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):  2.71E-007 Pa (2.03E-009 mm Hg)
  Log Koa (Koawin est  ): 14.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  27.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.7408 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.72E+005
      Log Koc:  5.757 

 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 = 1.713 (BCF = 51.7)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.063E+009  hours   (1.693E+008 days)
    Half-Life from Model Lake : 4.432E+010  hours   (1.847E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.000957        1.04         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.353           1.3e+004     0          
     Persistence Time: 2.67e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement