ChemSpider 2D Image | 2-Bromo-1-(4-fluorophenyl)-1-ethanone oxime | C8H7BrFNO

2-Bromo-1-(4-fluorophenyl)-1-ethanone oxime

  • Molecular FormulaC8H7BrFNO
  • Average mass232.050 Da
  • Monoisotopic mass230.969498 Da
  • ChemSpider ID4900907

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-2-Brom-1-(4-fluorphenyl)-N-hydroxyethanimin [German] [ACD/IUPAC Name]
(1Z)-2-Bromo-1-(4-fluorophenyl)-N-hydroxyethanimine [ACD/IUPAC Name]
(1Z)-2-Bromo-1-(4-fluorophényl)-N-hydroxyéthanimine [French] [ACD/IUPAC Name]
2-Bromo-1-(4-fluorophenyl)-1-ethanone oxime
Ethanone, 2-bromo-1-(4-fluorophenyl)-, oxime, (1Z)- [ACD/Index Name]
(Z)-N-[2-BROMO-1-(4-FLUOROPHENYL)ETHYLIDENE]HYDROXYLAMINE
2-bromo-1-(4-fluorophenyl)-1-(hydroxyimino)ethane
2-BROMO-1-(4-FLUOROPHENYL)-1-ETHA OXIME
2-BROMO-1-(4-FLUOROPHENYL)-1-ETHANONEOXIME
334709-76-1 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 291.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 130.2±23.2 °C
Index of Refraction: 1.555
Molar Refractivity: 48.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.02
ACD/KOC (pH 5.5): 539.41
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.98
ACD/KOC (pH 7.4): 538.98
Polar Surface Area: 33 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 150.2±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-005  (Modified Grain method)
    Subcooled liquid VP: 9.08E-005 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):  87.5
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.574E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -5.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2191
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5618  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2182
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8394
 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):  0.0121 Pa (9.08E-005 mm Hg)
  Log Koa (Koawin est  ): 8.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000248 
       Octanol/air (Koa) model:  8.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00887 
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.00683 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2518 E-12 cm3/molecule-sec
      Half-Life =     3.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.472 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4941
      Log Koc:  3.694 

 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 = 1.581 (BCF = 38.14)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.398E+004  hours   (582.5 days)
    Half-Life from Model Lake : 1.526E+005  hours   (6360 days)

 Removal In Wastewater Treatment:
    Total removal:               5.37  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.371           78.9         1000       
   Water     14.5            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.302           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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