ChemSpider 2D Image | MFCD01952333 | C23H16FNO2

MFCD01952333

  • Molecular FormulaC23H16FNO2
  • Average mass357.377 Da
  • Monoisotopic mass357.116516 Da
  • ChemSpider ID4506721

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(1,3-Benzoxazol-2-yl)-3-(4-fluorophenyl)-1-(4-methylphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2Z)-2-(1,3-Benzoxazol-2-yl)-3-(4-fluorophényl)-1-(4-méthylphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2Z)-2-(1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
(2Z)-2-(1,3-Benzoxazol-2-yl)-3-(4-fluorphenyl)-1-(4-methylphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 2-(2-benzoxazolyl)-3-(4-fluorophenyl)-1-(4-methylphenyl)-, (2Z)- [ACD/Index Name]
MFCD01952333
(Z)-2-(1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
2-Benzooxazol-2-yl-3-(4-fluoro-phenyl)-1-p-tolyl-propenone
333327-56-3 [RN]

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

BAS 02234278 [DBID]
BIM-0003427.P001 [DBID]
ZINC04808934 [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: 525.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.7±32.9 °C
    Index of Refraction: 1.665
    Molar Refractivity: 104.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.37
    ACD/LogD (pH 5.5): 5.30
    ACD/BCF (pH 5.5): 6326.10
    ACD/KOC (pH 5.5): 18299.62
    ACD/LogD (pH 7.4): 5.30
    ACD/BCF (pH 7.4): 6326.24
    ACD/KOC (pH 7.4): 18300.04
    Polar Surface Area: 43 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 282.5±3.0 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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-009  (Modified Grain method)
    Subcooled liquid VP: 9.95E-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):  0.05168
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.095135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -10.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1711
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9051  (months      )
   Biowin4 (Primary Survey Model) :   3.2548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0697
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1463
 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):  1.33E-005 Pa (9.95E-008 mm Hg)
  Log Koa (Koawin est  ): 16.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.226 
       Octanol/air (Koa) model:  2.74E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9489 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.793 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.187E+006
      Log Koc:  6.340 

 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 = 2.999 (BCF = 997.5)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.511E+008  hours   (2.713E+007 days)
    Half-Life from Model Lake : 7.103E+009  hours   (2.959E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       5.89e-005       0.913        1000       
   Water     2.69            1.44e+003    1000       
   Soil      52.2            2.88e+003    1000       
   Sediment  45.2            1.3e+004     0          
     Persistence Time: 5.03e+003 hr

    Click to predict properties on the Chemicalize site


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