ChemSpider 2D Image | 4,5-Dibromo-6-{[(4-hydroxy-3-biphenylyl)amino]methylene}-2-methoxy-2,4-cyclohexadien-1-one | C20H15Br2NO3

4,5-Dibromo-6-{[(4-hydroxy-3-biphenylyl)amino]methylene}-2-methoxy-2,4-cyclohexadien-1-one

  • Molecular FormulaC20H15Br2NO3
  • Average mass477.146 Da
  • Monoisotopic mass474.941864 Da
  • ChemSpider ID5252632

More details:

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

2,4-Cyclohexadien-1-one, 4,5-dibromo-6-[[(4-hydroxy[1,1'-biphenyl]-3-yl)amino]methylene]-2-methoxy- [ACD/Index Name]
4,5-Dibrom-6-{[(4-hydroxy-3-biphenylyl)amino]methylen}-2-methoxy-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4,5-Dibromo-6-{[(4-hydroxy-3-biphenylyl)amino]methylene}-2-methoxy-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
4,5-Dibromo-6-{[(4-hydroxy-3-biphénylyl)amino]méthylène}-2-méthoxy-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 490.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 250.6±28.7 °C
Index of Refraction: 1.712
Molar Refractivity: 107.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1334.52
ACD/KOC (pH 5.5): 6007.56
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1327.50
ACD/KOC (pH 7.4): 5975.97
Polar Surface Area: 59 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 67.6±5.0 dyne/cm
Molar Volume: 275.3±5.0 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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-013  (Modified Grain method)
    Subcooled liquid VP: 5.89E-011 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):  0.409
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4923 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.976E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -14.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0977
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1149  (months      )
   Biowin4 (Primary Survey Model) :   3.1343  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4096
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0639
 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):  7.85E-009 Pa (5.89E-011 mm Hg)
  Log Koa (Koawin est  ): 18.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  382 
       Octanol/air (Koa) model:  2.59E+005 
   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 =  92.4221 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.389 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.890876 E-17 cm3/molecule-sec
      Half-Life =     1.286 Days (at 7E11 mol/cm3)
      Half-Life =     30.873 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  3577
      Log Koc:  3.554 

 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 = 2.356 (BCF = 226.9)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.921E+012  hours   (2.467E+011 days)
    Half-Life from Model Lake : 6.459E+013  hours   (2.691E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       2.47e-005       2.55         1000       
   Water     8.53            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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