ChemSpider 2D Image | (4Z)-2-Phenyl-4-(3,4,5-trimethoxybenzylidene)-1,3-oxazol-5(4H)-one | C19H17NO5

(4Z)-2-Phenyl-4-(3,4,5-trimethoxybenzylidene)-1,3-oxazol-5(4H)-one

  • Molecular FormulaC19H17NO5
  • Average mass339.342 Da
  • Monoisotopic mass339.110687 Da
  • ChemSpider ID616508
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-2-Phenyl-4-(3,4,5-trimethoxybenzyliden)-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4Z)-2-Phenyl-4-(3,4,5-trimethoxybenzylidene)-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4Z)-2-Phényl-4-(3,4,5-triméthoxybenzylidène)-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
2-phenyl-4-(3,4,5-trimethoxybenzylidene)-4,5-dihydro-1,3-oxazol-5-one
5(4H)-Oxazolone, 2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylene]-, (4Z)- [ACD/Index Name]
(4Z)-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
(4Z)-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-4,5-dihydro-1,3-oxazol-5-one
2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylene]-1,3-oxazolin-5-one
5(4H)-oxazolone, 2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylene], (4Z)
944261-86-3 [RN]
More...

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

AIDS015376 [DBID]
AIDS-015376 [DBID]
NSC630920 [DBID]
ZINC00094087 [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: 483.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 203.6±25.9 °C
    Index of Refraction: 1.571
    Molar Refractivity: 91.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 112.16
    ACD/KOC (pH 5.5): 1020.64
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 112.16
    ACD/KOC (pH 7.4): 1020.65
    Polar Surface Area: 66 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 40.8±7.0 dyne/cm
    Molar Volume: 278.2±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) =  3.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  485.51  (Adapted Stein & Brown method)
        Melting Pt (deg C):  205.36  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.85E-010  (Modified Grain method)
        Subcooled liquid VP: 6.37E-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):  19.75
           log Kow used: 3.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.14258 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.31E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.775E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.00  (KowWin est)
      Log Kaw used:  -8.588  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.588
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2840
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4371  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8233  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6969
       Biowin6 (MITI Non-Linear Model):   0.5178
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7799
     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):  8.49E-006 Pa (6.37E-008 mm Hg)
      Log Koa (Koawin est  ): 11.588
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.353 
           Octanol/air (Koa) model:  0.0951 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.927 
           Mackay model           :  0.966 
           Octanol/air (Koa) model:  0.884 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 217.9015 E-12 cm3/molecule-sec
          Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.589 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): 0.947 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.102E+004
          Log Koc:  4.492 
    
     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 = 1.609 (BCF = 40.62)
           log Kow used: 3.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.709E+007  hours   (7.122E+005 days)
        Half-Life from Model Lake : 1.865E+008  hours   (7.769E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.69  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.57  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       0.00797         1.08         1000       
       Water     13.9            900          1000       
       Soil      85.8            1.8e+003     1000       
       Sediment  0.317           8.1e+003     0          
         Persistence Time: 1.59e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement