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Search term: MF = 'C_{15}H_{17}FO_{4}'
ChemSpider 2D Image | (3Z,5E)-6-[4-(2-Fluoroethoxy)-3-methoxyphenyl]-4-hydroxy-3,5-hexadien-2-one | C15H17FO4

(3Z,5E)-6-[4-(2-Fluoroethoxy)-3-methoxyphenyl]-4-hydroxy-3,5-hexadien-2-one

  • Molecular FormulaC15H17FO4
  • Average mass280.292 Da
  • Monoisotopic mass280.111084 Da
  • ChemSpider ID17245943

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z,5E)-6-[4-(2-Fluorethoxy)-3-methoxyphenyl]-4-hydroxy-3,5-hexadien-2-on [German] [ACD/IUPAC Name]
(3Z,5E)-6-[4-(2-Fluoroethoxy)-3-methoxyphenyl]-4-hydroxy-3,5-hexadien-2-one [ACD/IUPAC Name]
(3Z,5E)-6-[4-(2-Fluoroéthoxy)-3-méthoxyphényl]-4-hydroxy-3,5-hexadién-2-one [French] [ACD/IUPAC Name]
(3Z,5E)-6-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxyhexa-3,5-dien-2-one
3,5-Hexadien-2-one, 6-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxy-, (3Z,5E)- [ACD/Index Name]
1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-hydroxy-1,4-hexadien-3-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 464.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 234.6±28.7 °C
Index of Refraction: 1.549
Molar Refractivity: 75.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.15
ACD/KOC (pH 5.5): 127.65
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.53
ACD/KOC (pH 7.4): 114.71
Polar Surface Area: 56 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 237.9±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-008  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  315.1
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.470E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -9.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0435
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7078
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3190
 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):  3.51E-005 Pa (2.63E-007 mm Hg)
  Log Koa (Koawin est  ): 11.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0856 
       Octanol/air (Koa) model:  0.152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.3423 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.664 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.244001 E-17 cm3/molecule-sec
      Half-Life =     0.044 Days (at 7E11 mol/cm3)
      Half-Life =      1.048 Hrs
   Fraction sorbed to airborne particulates (phi): 0.814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.14
      Log Koc:  1.655 

 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 = 0.837 (BCF = 6.869)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.475E+008  hours   (1.031E+007 days)
    Half-Life from Model Lake :   2.7E+009  hours   (1.125E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.000172        0.586        1000       
   Water     23.1            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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