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Search term: C17H14BrFN2O2 (Found by molecular formula)
ChemSpider 2D Image | 3-(3-Bromophenyl)-N-(4-fluorobenzyl)-4,5-dihydro-1,2-oxazole-5-carboxamide | C17H14BrFN2O2

3-(3-Bromophenyl)-N-(4-fluorobenzyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

  • Molecular FormulaC17H14BrFN2O2
  • Average mass377.208 Da
  • Monoisotopic mass376.022247 Da
  • ChemSpider ID2246290

More details:

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

3-(3-Bromophenyl)-N-(4-fluorobenzyl)-4,5-dihydro-1,2-oxazole-5-carboxamide [ACD/IUPAC Name]
3-(3-Bromophényl)-N-(4-fluorobenzyl)-4,5-dihydro-1,2-oxazole-5-carboxamide [French] [ACD/IUPAC Name]
3-(3-Bromphenyl)-N-(4-fluorbenzyl)-4,5-dihydro-1,2-oxazol-5-carboxamid [German] [ACD/IUPAC Name]
5-Isoxazolecarboxamide, 3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro- [ACD/Index Name]
[3-(3-bromophenyl)(4,5-dihydroisoxazol-5-yl)]-N-[(4-fluorophenyl)methyl]carboxamide
3-(3-Bromo-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid 4-fluoro-benzylamide
3-(3-bromophenyl)-N-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolecarboxamide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.633
Molar Refractivity: 89.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.73
ACD/KOC (pH 5.5): 1004.78
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.73
ACD/KOC (pH 7.4): 1004.78
Polar Surface Area: 51 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 249.4±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-010  (Modified Grain method)
    Subcooled liquid VP: 4.54E-008 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):  4.534
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75431 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.616E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -9.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1422
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7684  (months      )
   Biowin4 (Primary Survey Model) :   3.3689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0571
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5831
 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):  6.05E-006 Pa (4.54E-008 mm Hg)
  Log Koa (Koawin est  ): 13.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.496 
       Octanol/air (Koa) model:  3.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0829 E-12 cm3/molecule-sec
      Half-Life =     0.591 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.959E+005
      Log Koc:  5.598 

 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 = 1.978 (BCF = 95.02)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.918E+008  hours   (7.99E+006 days)
    Half-Life from Model Lake : 2.092E+009  hours   (8.716E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.000794        14.2         1000       
   Water     9.25            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.757           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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