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Search term: MF = 'C_{21}H_{21}NO_{7}'
ChemSpider 2D Image | (4Z)-4-(2,4-Dimethoxybenzylidene)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5(4H)-one | C21H21NO7

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

  • Molecular FormulaC21H21NO7
  • Average mass399.394 Da
  • Monoisotopic mass399.131805 Da
  • ChemSpider ID1362002

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-(2,4-Dimethoxybenzyliden)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4Z)-4-(2,4-Dimethoxybenzylidene)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4Z)-4-(2,4-Diméthoxybenzylidène)-2-(3,4,5-triméthoxyphényl)-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Oxazolone, 4-[(2,4-dimethoxyphenyl)methylene]-2-(3,4,5-trimethoxyphenyl)-, (4Z)- [ACD/Index Name]
(4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
313496-55-8 [RN]

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

ZINC02024154 [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: 549.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 221.0±27.3 °C
    Index of Refraction: 1.554
    Molar Refractivity: 103.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 78.64
    ACD/KOC (pH 5.5): 791.61
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.64
    ACD/KOC (pH 7.4): 791.62
    Polar Surface Area: 85 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 39.0±7.0 dyne/cm
    Molar Volume: 321.5±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-011  (Modified Grain method)
    Subcooled liquid VP: 4.02E-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):  6.181
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.262E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -11.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3911
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1662  (months      )
   Biowin4 (Primary Survey Model) :   3.8861  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8931
   Biowin6 (MITI Non-Linear Model):   0.6860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9495
 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):  5.36E-007 Pa (4.02E-009 mm Hg)
  Log Koa (Koawin est  ): 14.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6 
       Octanol/air (Koa) model:  39.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.3970 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.102E+005
      Log Koc:  5.492 

 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 = 1.733 (BCF = 54.11)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.295E+009  hours   (2.206E+008 days)
    Half-Life from Model Lake : 5.776E+010  hours   (2.407E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.000363        1.06         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.372           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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