ChemSpider 2D Image | (4Z)-2-Fluoro-4-(5-hydroxy-7-vinyl-1,3-benzoxazol-2(3H)-ylidene)-2,5-cyclohexadien-1-one | C15H10FNO3

(4Z)-2-Fluoro-4-(5-hydroxy-7-vinyl-1,3-benzoxazol-2(3H)-ylidene)-2,5-cyclohexadien-1-one

  • Molecular FormulaC15H10FNO3
  • Average mass271.243 Da
  • Monoisotopic mass271.064484 Da
  • ChemSpider ID4484184
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-2-Fluor-4-(5-hydroxy-7-vinyl-1,3-benzoxazol-2(3H)-yliden)-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
(4Z)-2-Fluoro-4-(5-hydroxy-7-vinyl-1,3-benzoxazol-2(3H)-ylidene)-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
(4Z)-2-Fluoro-4-(5-hydroxy-7-vinyl-1,3-benzoxazol-2(3H)-ylidène)-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,5-Cyclohexadien-1-one, 4-(7-ethenyl-5-hydroxy-2(3H)-benzoxazolylidene)-2-fluoro-, (4Z)- [ACD/Index Name]
(4Z)-4-(7-ethenyl-5-hydroxy-3H-1,3-benzoxazol-2-ylidene)-2-fluorocyclohexa-2,5-dien-1-one
(Z)-2-fluoro-4-(5-hydroxy-7-vinylbenzo[d]oxazol-2(3H)-ylidene)cyclohexa-2,5-dienone
524684-52-4 [RN]
ERB 041
Prinaberel

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

ERB-041 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 379.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 183.6±27.9 °C
Index of Refraction: 1.675
Molar Refractivity: 70.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.81
ACD/KOC (pH 5.5): 227.95
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.79
ACD/KOC (pH 7.4): 227.52
Polar Surface Area: 59 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 187.1±5.0 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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
    Subcooled liquid VP: 5.42E-007 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):  557.3
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.466 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.670E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -10.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6392
   Biowin2 (Non-Linear Model)     :   0.4885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4406  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1956
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2069
 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):  7.23E-005 Pa (5.42E-007 mm Hg)
  Log Koa (Koawin est  ): 12.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0415 
       Octanol/air (Koa) model:  1.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.6 
       Mackay model           :  0.769 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.1087 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.895000 E-17 cm3/molecule-sec
      Half-Life =     0.294 Days (at 7E11 mol/cm3)
      Half-Life =      7.061 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.684 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  841.7
      Log Koc:  2.925 

 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 = 0.660 (BCF = 4.573)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.94E+009  hours   (1.225E+008 days)
    Half-Life from Model Lake : 3.207E+010  hours   (1.336E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.01e-005       0.912        1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr




                    

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