ChemSpider 2D Image | 2-(2-Fluoro-phenoxymethyl)-5-[(furan-2-ylmethyl)-amino]-oxazole-4-carbonitrile | C16H12FN3O3

2-(2-Fluoro-phenoxymethyl)-5-[(furan-2-ylmethyl)-amino]-oxazole-4-carbonitrile

  • Molecular FormulaC16H12FN3O3
  • Average mass313.283 Da
  • Monoisotopic mass313.086273 Da
  • ChemSpider ID656655

More details:

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

2-(2-Fluoro-phenoxymethyl)-5-[(furan-2-ylmethyl)-amino]-oxazole-4-carbonitrile
2-[(2-Fluorophenoxy)methyl]-5-[(2-furylmethyl)amino]-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-[(2-Fluorophénoxy)méthyl]-5-[(2-furylméthyl)amino]-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-[(2-Fluorphenoxy)methyl]-5-[(2-furylmethyl)amino]-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-[(2-fluorophenoxy)methyl]-5-[(2-furanylmethyl)amino]- [ACD/Index Name]
2-[(2-fluorophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
2-[(2-fluorophenoxy)methyl]-5-[(furan-2-ylmethyl)amino]-1,3-oxazole-4-carbonitrile
606945-92-0 [RN]

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

BAS 05509549 [DBID]
EU-0015457 [DBID]
ZINC00200324 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 504.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 258.9±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 78.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 24.65
    ACD/KOC (pH 5.5): 345.09
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 24.65
    ACD/KOC (pH 7.4): 345.09
    Polar Surface Area: 84 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 61.8±5.0 dyne/cm
    Molar Volume: 228.0±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-008  (Modified Grain method)
    Subcooled liquid VP: 2.55E-006 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):  27.09
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.722 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-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -12.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0064
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8245  (months      )
   Biowin4 (Primary Survey Model) :   3.3127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1472
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0536
 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):  0.00034 Pa (2.55E-006 mm Hg)
  Log Koa (Koawin est  ): 14.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00882 
       Octanol/air (Koa) model:  130 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.242 
       Mackay model           :  0.414 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.3784 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.203E+004
      Log Koc:  4.343 

 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 = 1.386 (BCF = 24.31)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.373E+010  hours   (1.822E+009 days)
    Half-Life from Model Lake :  4.77E+011  hours   (1.988E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       1.81e-007       1.95         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.164           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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