ChemSpider 2D Image | 1-{(2S)-4-[5-(4-Fluorophenoxy)-2-furyl]-3-butyn-2-yl}-1-hydroxyurea | C15H13FN2O4

1-{(2S)-4-[5-(4-Fluorophenoxy)-2-furyl]-3-butyn-2-yl}-1-hydroxyurea

  • Molecular FormulaC15H13FN2O4
  • Average mass304.273 Da
  • Monoisotopic mass304.085938 Da
  • ChemSpider ID8102121

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-{(2S)-4-[5-(4-Fluorophenoxy)-2-furyl]-3-butyn-2-yl}-1-hydroxyurea [ACD/IUPAC Name]
1-{(2S)-4-[5-(4-Fluorophénoxy)-2-furyl]-3-butyn-2-yl}-1-hydroxyurée [French] [ACD/IUPAC Name]
1-{(2S)-4-[5-(4-Fluorphenoxy)-2-furyl]-3-butin-2-yl}-1-hydroxyharnstoff [German] [ACD/IUPAC Name]
Urea, N-[(1S)-3-[5-(4-fluorophenoxy)-2-furanyl]-1-methyl-2-propyn-1-yl]-N-hydroxy- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 472.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 239.8±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 76.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.55
ACD/KOC (pH 5.5): 552.20
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.71
ACD/KOC (pH 7.4): 542.41
Polar Surface Area: 89 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 67.9±5.0 dyne/cm
Molar Volume: 213.4±5.0 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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-011  (Modified Grain method)
    Subcooled liquid VP: 1.52E-009 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):  12.11
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  439.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.406E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -11.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0754
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0617  (months      )
   Biowin4 (Primary Survey Model) :   3.4993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0186
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1961
 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):  2.03E-007 Pa (1.52E-009 mm Hg)
  Log Koa (Koawin est  ): 15.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.8 
       Octanol/air (Koa) model:  430 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.0637 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.603 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.102E+004
      Log Koc:  4.492 

 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 = 1.988 (BCF = 97.19)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.364E+010  hours   (9.85E+008 days)
    Half-Life from Model Lake : 2.579E+011  hours   (1.075E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.000161        3.19         1000       
   Water     9.23            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.774           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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