ChemSpider 2D Image | 4-[(2-Fluoro-4-biphenylyl)oxy]-1-[(4-methylphenyl)amino]-1-penten-3-one | C24H22FNO2

4-[(2-Fluoro-4-biphenylyl)oxy]-1-[(4-methylphenyl)amino]-1-penten-3-one

  • Molecular FormulaC24H22FNO2
  • Average mass375.435 Da
  • Monoisotopic mass375.163452 Da
  • ChemSpider ID2836763

More details:

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

1-Penten-3-one, 4-[(2-fluoro[1,1'-biphenyl]-4-yl)oxy]-1-[(4-methylphenyl)amino]- [ACD/Index Name]
4-[(2-Fluor-4-biphenylyl)oxy]-1-[(4-methylphenyl)amino]-1-penten-3-on [German] [ACD/IUPAC Name]
4-[(2-Fluoro-4-biphenylyl)oxy]-1-[(4-methylphenyl)amino]-1-penten-3-one [ACD/IUPAC Name]
4-[(2-Fluoro-4-biphénylyl)oxy]-1-[(4-méthylphényl)amino]-1-pentén-3-one [French] [ACD/IUPAC Name]
(1E)-4-({2-fluoro-[1,1'-biphenyl]-4-yl}oxy)-1-[(4-methylphenyl)amino]pent-1-en-3-one
477888-42-9 [RN]
MFCD02185986 [MDL number]

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

Bionet1_004195 [DBID]
CDS1_001651 [DBID]
DivK1c_002691 [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: 523.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.7±30.1 °C
Index of Refraction: 1.604
Molar Refractivity: 110.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6896.35
ACD/KOC (pH 5.5): 19465.63
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6896.71
ACD/KOC (pH 7.4): 19466.64
Polar Surface Area: 38 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 320.2±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-010  (Modified Grain method)
    Subcooled liquid VP: 5.26E-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):  0.04916
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023959 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 :   1.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.688E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -9.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1534
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6942  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2024  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1300
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3468
 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):  7.01E-006 Pa (5.26E-008 mm Hg)
  Log Koa (Koawin est  ): 15.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.428 
       Octanol/air (Koa) model:  296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.0295 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 118.1335 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.126 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.086 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): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.054E+005
      Log Koc:  5.023 

 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 = 3.759 (BCF = 5744)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.076E+007  hours   (3.782E+006 days)
    Half-Life from Model Lake : 9.901E+008  hours   (4.125E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.000315        2.24         1000       
   Water     1.49            4.32e+003    1000       
   Soil      64              8.64e+003    1000       
   Sediment  34.5            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

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