ChemSpider 2D Image | 4-Biphenylyl{[(E)-(1-phenylhexylidene)amino]oxy}methanone | C25H25NO2

4-Biphenylyl{[(E)-(1-phenylhexylidene)amino]oxy}methanone

  • Molecular FormulaC25H25NO2
  • Average mass371.471 Da
  • Monoisotopic mass371.188538 Da
  • ChemSpider ID4680793

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Hexanone, 1-phenyl-, O-([1,1'-biphenyl]-4-ylcarbonyl)oxime, (1E)- [ACD/Index Name]
4-Biphenylyl{[(E)-(1-phenylhexyliden)amino]oxy}methanon [German] [ACD/IUPAC Name]
4-Biphenylyl{[(E)-(1-phenylhexylidene)amino]oxy}methanone [ACD/IUPAC Name]
4-Biphénylyl{[(E)-(1-phénylhexylidène)amino]oxy}méthanone [French] [ACD/IUPAC Name]
(1E)-1-phenylhexan-1-one O-(biphenyl-4-ylcarbonyl)oxime
(1E)-2-phenyl-1-azahept-1-enyl 4-phenylbenzoate
(1-PHENYLHEXYLIDENEAMINO) 4-PHENYLBENZOATE
[(E)-1-phenylhexylideneamino] 4-phenylbenzoate
1-phenyl-1-hexanone O-(4-biphenylylcarbonyl)oxime
328023-66-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04577569 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 517.5±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 189.8±22.6 °C
    Index of Refraction: 1.559
    Molar Refractivity: 115.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.38
    ACD/LogD (pH 5.5): 7.37
    ACD/BCF (pH 5.5): 233405.02
    ACD/KOC (pH 5.5): 242141.09
    ACD/LogD (pH 7.4): 7.37
    ACD/BCF (pH 7.4): 233405.02
    ACD/KOC (pH 7.4): 242141.09
    Polar Surface Area: 39 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 39.1±7.0 dyne/cm
    Molar Volume: 356.9±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) =  7.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-009  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  0.001712
       log Kow used: 7.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.855E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.53  (KowWin est)
  Log Kaw used:  -4.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9353
   Biowin2 (Non-Linear Model)     :   0.9599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7206  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0799
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3569
 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):  6.59E-006 Pa (4.94E-008 mm Hg)
  Log Koa (Koawin est  ): 11.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  0.139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3262 E-12 cm3/molecule-sec
      Half-Life =     0.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.596E+006
      Log Koc:  6.748 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.959E-001  L/mol-sec
  Kb Half-Life at pH 8:      40.953  days   
  Kb Half-Life at pH 7:       1.121  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.088 (BCF = 1.224e+004)
       log Kow used: 7.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      774.9  hours   (32.29 days)
    Half-Life from Model Lake :       8615  hours   (359 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.118           15.7         1000       
   Water     1.84            900          1000       
   Soil      33.2            1.8e+003     1000       
   Sediment  64.8            8.1e+003     0          
     Persistence Time: 3.42e+003 hr

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