ChemSpider 2D Image | (2E)-3-{5-[(2-Chloro-4-fluorophenoxy)methyl]-2-furyl}-1-(1-methyl-1H-pyrazol-4-yl)-2-propen-1-one | C18H14ClFN2O3

(2E)-3-{5-[(2-Chloro-4-fluorophenoxy)methyl]-2-furyl}-1-(1-methyl-1H-pyrazol-4-yl)-2-propen-1-one

  • Molecular FormulaC18H14ClFN2O3
  • Average mass360.767 Da
  • Monoisotopic mass360.067688 Da
  • ChemSpider ID12536710

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-{5-[(2-Chlor-4-fluorphenoxy)methyl]-2-furyl}-1-(1-methyl-1H-pyrazol-4-yl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-{5-[(2-Chloro-4-fluorophenoxy)methyl]-2-furyl}-1-(1-methyl-1H-pyrazol-4-yl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-{5-[(2-Chloro-4-fluorophénoxy)méthyl]-2-furyl}-1-(1-méthyl-1H-pyrazol-4-yl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-{5-[(2-Chloro-4-fluorophenoxy)methyl]-2-furyl}-1-(1-methyl-1H-pyrazol-4-yl)prop-2-en-1-one
2-Propen-1-one, 3-[5-[(2-chloro-4-fluorophenoxy)methyl]-2-furanyl]-1-(1-methyl-1H-pyrazol-4-yl)-, (2E)- [ACD/Index Name]
(2E)-3-[5-(2-CHLORO-4-FLUOROPHENOXYMETHYL)FURAN-2-YL]-1-(1-METHYLPYRAZOL-4-YL)PROP-2-EN-1-ONE
(2E)-3-{5-[(2-chloro-4-fluorophenoxy)methyl](2-furyl)}-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
(2E)-3-{5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl}-1-(1-methyl-1H-pyrazol-4-yl)prop-2-en-1-one
3-[5-(2-Chloro-4-fluoro-phenoxymethyl)-furan-2-yl]-1-(1-methyl-1H-pyrazol-4-yl)-propenone
3-{5-[(2-chloro-4-fluorophenoxy)methyl]-2-furyl}-1-(1-methyl-1H-pyrazol-4-yl)-2-propen-1-one [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 515.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 265.7±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 92.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 300.53
ACD/KOC (pH 5.5): 2066.69
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 300.53
ACD/KOC (pH 7.4): 2066.70
Polar Surface Area: 57 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 273.9±7.0 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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
    Subcooled liquid VP: 7.28E-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):  1.194
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9681 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 :   1.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.003E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -9.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2779
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7078  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2302  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0100
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6820
 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):  9.71E-005 Pa (7.28E-007 mm Hg)
  Log Koa (Koawin est  ): 13.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0309 
       Octanol/air (Koa) model:  7.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.527 
       Mackay model           :  0.712 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.1238 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 157.7838 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.827 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.813 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.62 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.421E+004
      Log Koc:  4.152 

 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 = 1.751 (BCF = 56.33)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.943E+007  hours   (3.31E+006 days)
    Half-Life from Model Lake : 8.665E+008  hours   (3.611E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       5.75e-005       1.56         1000       
   Water     3.81            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  3.28            3.89e+004    0          
     Persistence Time: 8.32e+003 hr

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