ChemSpider 2D Image | BW B70C | C17H17FN2O3

BW B70C

  • Molecular FormulaC17H17FN2O3
  • Average mass316.327 Da
  • Monoisotopic mass316.122314 Da
  • ChemSpider ID4510096
  • Double-bond stereo - Double-bond stereo


More details:






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

1-{(3E)-4-[3-(4-Fluorophenoxy)phenyl]-3-buten-2-yl}-1-hydroxyurea [ACD/IUPAC Name]
1-{(3E)-4-[3-(4-Fluorophénoxy)phényl]-3-butén-2-yl}-1-hydroxyurée [French] [ACD/IUPAC Name]
1-{(3E)-4-[3-(4-Fluorophenoxy)phenyl]but-3-en-2-yl}-1-hydroxyurea
1-{(3E)-4-[3-(4-Fluorphenoxy)phenyl]-3-buten-2-yl}-1-hydroxyharnstoff [German] [ACD/IUPAC Name]
134470-38-5 [RN]
BW B70C
BW-B 70C
MFCD00890868
N-[3-[3-4(-Fluorophenoxy)phenyl]-1-methyl-2-propenyl]-N-hydroxyurea
Urea, N-[(2E)-3-[3-(4-fluorophenoxy)phenyl]-1-methyl-2-propen-1-yl]-N-hydroxy- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B4558_SIGMA [DBID]
EU-0100202 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A hydroxamic acid that is urea in which both the hydrogens attached to one of the nitrogens are replaced by a hydroxy and a (1<stereo>E</stereo>)-1-[3-(4-fluorophenoxy)phenyl]but-1-en-3-yl group. A s elective inhibitor of arachidonate 5-lipoxygenase, it can be used for the treatment of asthma. ChEBI CHEBI:75307
      A hydroxamic acid that is urea in which both the hydrogens attached to one of the nitrogens are replaced by a hydroxy and a (1E)-1-[3-(4-fluorophenoxy)phenyl]but-1-en-3-yl group. A s; elective inhibi tor of arachidonate 5-lipoxygenase, it can be used for the treatment of asthma. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75307
    • Bio Activity:

      5-Lipoxygenase inhibitor Tocris Bioscience 1304
      Enzymes Tocris Bioscience 1304
      Lipoxygenase Tocris Bioscience 1304
      Oxygenases/Oxidases Tocris Bioscience 1304
      Potent, selective inhibitor of 5-lipoxygenase. Long half-life and high oral bioavailability in vivo. Tocris Bioscience 1304

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 498.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 255.5±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 86.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.96
ACD/KOC (pH 5.5): 1012.81
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.11
ACD/KOC (pH 7.4): 1005.07
Polar Surface Area: 76 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 244.2±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-012  (Modified Grain method)
    Subcooled liquid VP: 5.2E-010 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):  1.114
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.682 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.369E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -11.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0811
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0351  (months      )
   Biowin4 (Primary Survey Model) :   3.4819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0115
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1418
 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):  6.93E-008 Pa (5.2E-010 mm Hg)
  Log Koa (Koawin est  ): 15.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.3 
       Octanol/air (Koa) model:  1.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.4680 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  80.0680 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.771 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.603 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.721E+004
      Log Koc:  4.757 

 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 = 2.858 (BCF = 721.5)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.394E+009  hours   (1.831E+008 days)
    Half-Life from Model Lake : 4.793E+010  hours   (1.997E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.00224         1.89         1000       
   Water     7.58            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  9.87            1.3e+004     0          
     Persistence Time: 3.06e+003 hr




                    

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