Found 39 results

Search term: MF = 'C_{19}H_{13}Br_{2}NO'
ChemSpider 2D Image | 2-[(E)-(4-Biphenylylimino)methyl]-4,6-dibromophenol | C19H13Br2NO

2-[(E)-(4-Biphenylylimino)methyl]-4,6-dibromophenol

  • Molecular FormulaC19H13Br2NO
  • Average mass431.121 Da
  • Monoisotopic mass428.936371 Da
  • ChemSpider ID13001651

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-(4-Biphenylylimino)methyl]-4,6-dibromophenol [ACD/IUPAC Name]
2-[(E)-(4-Biphénylylimino)méthyl]-4,6-dibromophénol [French] [ACD/IUPAC Name]
2-[(E)-(4-Biphenylylimino)methyl]-4,6-dibromphenol [German] [ACD/IUPAC Name]
Phenol, 2-[(E)-([1,1'-biphenyl]-4-ylimino)methyl]-4,6-dibromo- [ACD/Index Name]
(E)-2-(([1,1'-biphenyl]-4-ylimino)methyl)-4,6-dibromophenol
(E)-2-(([1,1-biphenyl]-4-ylimino)methyl)-4,6-dibromophenol
2,4-DIBROMO-6-[(E)-(4-PHENYLPHENYL)IMINOMETHYL]PHENOL
2-[(1E)-({[1,1'-biphenyl]-4-yl}imino)methyl]-4,6-dibromophenol
324067-57-4 [RN]
MFCD01627842

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 514.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 265.1±30.1 °C
    Index of Refraction: 1.645
    Molar Refractivity: 101.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.90
    ACD/LogD (pH 5.5): 6.65
    ACD/BCF (pH 5.5): 64782.21
    ACD/KOC (pH 5.5): 92770.13
    ACD/LogD (pH 7.4): 5.59
    ACD/BCF (pH 7.4): 5615.67
    ACD/KOC (pH 7.4): 8041.81
    Polar Surface Area: 33 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 47.7±7.0 dyne/cm
    Molar Volume: 280.0±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-011  (Modified Grain method)
    Subcooled liquid VP: 5.37E-009 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):  0.03323
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.007E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -8.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5655
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0528  (months      )
   Biowin4 (Primary Survey Model) :   2.9633  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0920
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1183
 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):  7.16E-007 Pa (5.37E-009 mm Hg)
  Log Koa (Koawin est  ): 14.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.19 
       Octanol/air (Koa) model:  89.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4452 E-12 cm3/molecule-sec
      Half-Life =     1.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.483E+006
      Log Koc:  6.542 

 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 = 3.724 (BCF = 5299)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.725E+006  hours   (4.052E+005 days)
    Half-Life from Model Lake : 1.061E+008  hours   (4.421E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.0415          24.6         1000       
   Water     1.96            1.44e+003    1000       
   Soil      44.3            2.88e+003    1000       
   Sediment  53.7            1.3e+004     0          
     Persistence Time: 5.24e+003 hr

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