ChemSpider 2D Image | {[(E)-(2-Bromo-1-phenylethylidene)amino]oxy}(phenyl)methanone | C15H12BrNO2

{[(E)-(2-Bromo-1-phenylethylidene)amino]oxy}(phenyl)methanone

  • Molecular FormulaC15H12BrNO2
  • Average mass318.165 Da
  • Monoisotopic mass317.005127 Da
  • ChemSpider ID4831843
  • Double-bond stereo - Double-bond stereo


More details:






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

{[(E)-(2-Brom-1-phenylethyliden)amino]oxy}(phenyl)methanon [German] [ACD/IUPAC Name]
{[(E)-(2-Bromo-1-phenylethylidene)amino]oxy}(phenyl)methanone [ACD/IUPAC Name]
{[(E)-(2-Bromo-1-phényléthylidène)amino]oxy}(phényl)méthanone [French] [ACD/IUPAC Name]
Ethanone, 2-bromo-1-phenyl-, O-benzoyloxime, (1E)- [ACD/Index Name]
2-Bromo-1-phenylethanone O-benzoyl oxime
92433-08-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 397.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 194.3±28.4 °C
Index of Refraction: 1.582
Molar Refractivity: 79.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1261.51
ACD/KOC (pH 5.5): 5770.55
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1261.51
ACD/KOC (pH 7.4): 5770.55
Polar Surface Area: 39 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 238.1±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-006  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  2.786
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.982E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -4.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8061
   Biowin2 (Non-Linear Model)     :   0.0867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0061
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7032
 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):  0.00288 Pa (2.16E-005 mm Hg)
  Log Koa (Koawin est  ): 8.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  0.000117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0363 
       Mackay model           :  0.0769 
       Octanol/air (Koa) model:  0.00931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3949 E-12 cm3/molecule-sec
      Half-Life =     1.673 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.071 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0566 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.361E+004
      Log Koc:  4.373 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.056E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.020  days   
  Kb Half-Life at pH 7:       1.068  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.489 (BCF = 308.7)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1483  hours   (61.8 days)
    Half-Life from Model Lake : 1.633E+004  hours   (680.4 days)

 Removal In Wastewater Treatment:
    Total removal:              36.86  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.83            40.2         1000       
   Water     15.4            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  5.02            8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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