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ChemSpider 2D Image | 4'-{(E)-[(2-Benzoyl-4-chlorophenyl)imino]methyl}-4-biphenylyl acetate | C28H20ClNO3

4'-{(E)-[(2-Benzoyl-4-chlorophenyl)imino]methyl}-4-biphenylyl acetate

  • Molecular FormulaC28H20ClNO3
  • Average mass453.916 Da
  • Monoisotopic mass453.113159 Da
  • ChemSpider ID3139014

  • Double-bond stereo - Double-bond stereo

More details:

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

4'-{(E)-[(2-Benzoyl-4-chlorophenyl)imino]methyl}-4-biphenylyl acetate [ACD/IUPAC Name]
4'-{(E)-[(2-Benzoyl-4-chlorphenyl)imino]methyl}-4-biphenylyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4'-{(E)-[(2-benzoyl-4-chlorophényl)imino]méthyl}-4-biphénylyle [French] [ACD/IUPAC Name]
Methanone, [2-[[(1E)-[4'-(acetyloxy)[1,1'-biphenyl]-4-yl]methylene]amino]-5-chlorophenyl]phenyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 657.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 351.6±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 132.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 6.08
ACD/BCF (pH 5.5): 24582.33
ACD/KOC (pH 5.5): 48346.42
ACD/LogD (pH 7.4): 6.08
ACD/BCF (pH 7.4): 24588.00
ACD/KOC (pH 7.4): 48357.57
Polar Surface Area: 56 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 44.2±7.0 dyne/cm
Molar Volume: 383.1±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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-013  (Modified Grain method)
    Subcooled liquid VP: 1.95E-010 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):  0.005203
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0061837 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.634E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  -9.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6581
   Biowin2 (Non-Linear Model)     :   0.4933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1292  (months      )
   Biowin4 (Primary Survey Model) :   3.2391  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0485
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1414
 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):  2.6E-008 Pa (1.95E-010 mm Hg)
  Log Koa (Koawin est  ): 15.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  566 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9581 E-12 cm3/molecule-sec
      Half-Life =     0.976 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.711E+006
      Log Koc:  6.570 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.269E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.322  days   
  Kb Half-Life at pH 7:      63.224  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.358 (BCF = 2279)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.133E+007  hours   (2.139E+006 days)
    Half-Life from Model Lake :   5.6E+008  hours   (2.333E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  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       0.081           23.4         1000       
   Water     1.92            1.44e+003    1000       
   Soil      40.8            2.88e+003    1000       
   Sediment  57.2            1.3e+004     0          
     Persistence Time: 4.98e+003 hr

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