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Search term: MF = 'C_{16}H_{13}F_{2}NO'
ChemSpider 2D Image | (2E)-3-[(2,4-Difluorophenyl)amino]-1-(4-methylphenyl)-2-propen-1-one | C16H13F2NO

(2E)-3-[(2,4-Difluorophenyl)amino]-1-(4-methylphenyl)-2-propen-1-one

  • Molecular FormulaC16H13F2NO
  • Average mass273.277 Da
  • Monoisotopic mass273.096527 Da
  • ChemSpider ID4552476

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[(2,4-Difluorophenyl)amino]-1-(4-methylphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-[(2,4-Difluorophényl)amino]-1-(4-méthylphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-[(2,4-Difluorphenyl)amino]-1-(4-methylphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 3-[(2,4-difluorophenyl)amino]-1-(4-methylphenyl)-, (2E)- [ACD/Index Name]
(2E)-3-[(2,4-difluorophenyl)amino]-1-(4-methylphenyl)prop-2-en-1-one
(E)-3-(2,4-difluoroanilino)-1-(4-methylphenyl)prop-2-en-1-one
3-(2,4-difluoroanilino)-1-(4-methylphenyl)-2-propen-1-one
3-(2,4-Difluoro-phenylamino)-1-p-tolyl-propenone
664354-19-2 [RN]
ANQOPOHUQAWVMK-CMDGGOBGSA-N

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

AH-487/41537659 [DBID]
ZINC00479038 [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: 370.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.7±3.0 kJ/mol
    Flash Point: 177.7±27.9 °C
    Index of Refraction: 1.598
    Molar Refractivity: 75.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 215.63
    ACD/KOC (pH 5.5): 1629.60
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 215.63
    ACD/KOC (pH 7.4): 1629.60
    Polar Surface Area: 29 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 219.6±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17E-006  (Modified Grain method)
    Subcooled liquid VP: 7.78E-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):  12.39
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.8 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 :   9.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.661E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -7.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1748
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5491  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2812  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0053
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0205
 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):  0.0104 Pa (7.78E-005 mm Hg)
  Log Koa (Koawin est  ): 11.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000289 
       Octanol/air (Koa) model:  0.0319 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0226 
       Octanol/air (Koa) model:  0.719 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6326 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  23.2286 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.933 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.526 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3606
      Log Koc:  3.557 

 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 = 1.300 (BCF = 19.96)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+006  hours   (4.374E+004 days)
    Half-Life from Model Lake : 1.145E+007  hours   (4.772E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.0016          11.4         1000       
   Water     4.48            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.828           3.89e+004    0          
     Persistence Time: 7.73e+003 hr

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