ChemSpider 2D Image | (2E)-3-(4-Fluorophenyl)-1-(3-nitrophenyl)-2-propen-1-one | C15H10FNO3

(2E)-3-(4-Fluorophenyl)-1-(3-nitrophenyl)-2-propen-1-one

  • Molecular FormulaC15H10FNO3
  • Average mass271.243 Da
  • Monoisotopic mass271.064484 Da
  • ChemSpider ID4499605

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Fluorophenyl)-1-(3-nitrophenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(4-Fluorophényl)-1-(3-nitrophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(4-Fluorphenyl)-1-(3-nitrophenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 3-(4-fluorophenyl)-1-(3-nitrophenyl)-, (2E)- [ACD/Index Name]
(2E)-3-(4-fluorophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
(E)-3-(4-fluorophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
1-(3-Nitrophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
1-(3-Nitrophenyl)-3-(4-fluorophenyl)-prop-2-en-1-one
1415313-20-0 [RN]
3-(4-Fluoro-phenyl)-1-(3-nitro-phenyl)-propenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AA-504/36570058 [DBID]
BIM-0032654.P001 [DBID]
ZINC04113900 [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: 422.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.4±28.7 °C
    Index of Refraction: 1.634
    Molar Refractivity: 73.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 229.29
    ACD/KOC (pH 5.5): 1702.84
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 229.29
    ACD/KOC (pH 7.4): 1702.84
    Polar Surface Area: 63 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 205.9±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-006  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  5.318
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.439 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 :   1.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.195E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -7.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4898
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0007  (months      )
   Biowin4 (Primary Survey Model) :   3.3392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0692
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6804
 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):  0.0026 Pa (1.95E-005 mm Hg)
  Log Koa (Koawin est  ): 11.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.0269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.04 
       Mackay model           :  0.0845 
       Octanol/air (Koa) model:  0.682 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2584 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.9184 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.766 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.151 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6706
      Log Koc:  3.826 

 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 = 1.290 (BCF = 19.51)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.012E+005  hours   (3.755E+004 days)
    Half-Life from Model Lake : 9.831E+006  hours   (4.096E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.0052          8.01         1000       
   Water     9.04            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.22            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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