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Search term: NWYIDAQFRYQRFT-POHAHGREBD (Found by InChIKey (full match))
ChemSpider 2D Image | (Z)-4-(4-Chlorobenzylidene)-2-methyloxazol-5(4H)-one | C11H8ClNO2

(Z)-4-(4-Chlorobenzylidene)-2-methyloxazol-5(4H)-one

  • Molecular FormulaC11H8ClNO2
  • Average mass221.640 Da
  • Monoisotopic mass221.024353 Da
  • ChemSpider ID1411849

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-(4-Chlorbenzyliden)-2-methyl-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4Z)-4-(4-Chlorobenzylidene)-2-methyl-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4Z)-4-(4-Chlorobenzylidène)-2-méthyl-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
(4Z)-4-[(4-Chlorophenyl)methylene]-2-methyl-5(4H)-oxazolone
(Z)-4-(4-Chlorobenzylidene)-2-methyloxazol-5(4H)-one
5(4H)-Oxazolone, 4-[(4-chlorophenyl)methylene]-2-methyl-, (4Z)- [ACD/Index Name]
93634-55-0 [RN]
(4Z)-4-[(4-CHLOROPHENYL)METHYLIDENE]-2-METHYL-1,3-OXAZOL-5-ONE
[93634-55-0] [RN]
3237-71-6 [RN]
More...

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

AIDS135836 [DBID]
AIDS-135836 [DBID]
NSC636405 [DBID]
ZINC05191905 [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: 331.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 154.1±30.7 °C
    Index of Refraction: 1.598
    Molar Refractivity: 57.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.54
    ACD/KOC (pH 5.5): 526.99
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.54
    ACD/KOC (pH 7.4): 527.00
    Polar Surface Area: 39 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 43.5±7.0 dyne/cm
    Molar Volume: 169.6±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-006  (Modified Grain method)
    Subcooled liquid VP: 7.35E-005 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):  109.3
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.183E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -3.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6338
   Biowin2 (Non-Linear Model)     :   0.8727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4421
   Biowin6 (MITI Non-Linear Model):   0.2465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0708
 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):  0.0098 Pa (7.35E-005 mm Hg)
  Log Koa (Koawin est  ): 6.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000306 
       Octanol/air (Koa) model:  1.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  0.000107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7058 E-12 cm3/molecule-sec
      Half-Life =     0.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.513 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): 0.0174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1304
      Log Koc:  3.115 

 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 = 1.545 (BCF = 35.05)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      235.8  hours   (9.826 days)
    Half-Life from Model Lake :       2698  hours   (112.4 days)

 Removal In Wastewater Treatment:
    Total removal:               5.26  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.94  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.294           6.53         1000       
   Water     19.8            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.378           8.1e+003     0          
     Persistence Time: 1e+003 hr

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