ChemSpider 2D Image | (4E)-2-(5-Chloro-2-methoxyphenyl)-4-(2,3,4-trimethoxybenzylidene)-1,3-oxazol-5(4H)-one | C20H18ClNO6

(4E)-2-(5-Chloro-2-methoxyphenyl)-4-(2,3,4-trimethoxybenzylidene)-1,3-oxazol-5(4H)-one

  • Molecular FormulaC20H18ClNO6
  • Average mass403.813 Da
  • Monoisotopic mass403.082275 Da
  • ChemSpider ID5016369

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-2-(5-Chlor-2-methoxyphenyl)-4-(2,3,4-trimethoxybenzyliden)-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4E)-2-(5-Chloro-2-methoxyphenyl)-4-(2,3,4-trimethoxybenzylidene)-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4E)-2-(5-Chloro-2-méthoxyphényl)-4-(2,3,4-triméthoxybenzylidène)-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Oxazolone, 2-(5-chloro-2-methoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylene]-, (4E)- [ACD/Index Name]
(4E)-2-(5-CHLORO-2-METHOXYPHENYL)-4-[(2,3,4-TRIMETHOXYPHENYL)METHYLIDENE]-1,3-OXAZOL-5-ONE

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

ZINC04644412 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 544.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.0±32.9 °C
Index of Refraction: 1.572
Molar Refractivity: 101.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 223.05
ACD/KOC (pH 5.5): 1669.53
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 223.05
ACD/KOC (pH 7.4): 1669.53
Polar Surface Area: 76 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 41.0±7.0 dyne/cm
Molar Volume: 309.2±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-011  (Modified Grain method)
    Subcooled liquid VP: 5.38E-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):  1.916
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -9.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0747
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0079  (months      )
   Biowin4 (Primary Survey Model) :   3.6372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6905
   Biowin6 (MITI Non-Linear Model):   0.2875
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4488
 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):  7.17E-007 Pa (5.38E-009 mm Hg)
  Log Koa (Koawin est  ): 13.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18 
       Octanol/air (Koa) model:  11.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.5674 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.639E+005
      Log Koc:  5.214 

 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 = 2.167 (BCF = 147)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.247E+008  hours   (1.77E+007 days)
    Half-Life from Model Lake : 4.634E+009  hours   (1.931E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.00292         1.06         1000       
   Water     9.34            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.4             1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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