ChemSpider 2D Image | 3-[(E)-(5-Bromo-2-hydroxybenzylidene)amino]benzonitrile | C14H9BrN2O

3-[(E)-(5-Bromo-2-hydroxybenzylidene)amino]benzonitrile

  • Molecular FormulaC14H9BrN2O
  • Average mass301.138 Da
  • Monoisotopic mass299.989807 Da
  • ChemSpider ID12516266
  • Double-bond stereo - Double-bond stereo


More details:






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

3-[(E)-(5-Brom-2-hydroxybenzyliden)amino]benzonitril [German] [ACD/IUPAC Name]
3-[(E)-(5-Bromo-2-hydroxybenzylidene)amino]benzonitrile [ACD/IUPAC Name]
3-[(E)-(5-Bromo-2-hydroxybenzylidène)amino]benzonitrile [French] [ACD/IUPAC Name]
3-{[(E)-(5-bromo-2-hydroxyphenyl)methylidene]amino}benzonitrile
Benzonitrile, 3-[[(1E)-(5-bromo-2-hydroxyphenyl)methylene]amino]- [ACD/Index Name]
(E)-3-((5-bromo-2-hydroxybenzylidene)amino)benzonitrile
[304453-75-6] [RN]
3-[(1E)-2-(5-bromo-2-hydroxyphenyl)-1-azavinyl]benzenecarbonitrile
3-[(5-Bromo-2-hydroxy-benzylidene)-amino]-benzonitrile
3-[(E)-[(5-BROMO-2-HYDROXYPHENYL)METHYLIDENE]AMINO]BENZONITRILE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 460.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 232.3±28.7 °C
Index of Refraction: 1.628
Molar Refractivity: 75.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 467.46
ACD/KOC (pH 5.5): 2829.05
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 292.86
ACD/KOC (pH 7.4): 1772.39
Polar Surface Area: 56 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 212.3±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-008  (Modified Grain method)
    Subcooled liquid VP: 8.78E-007 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):  50.16
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.79 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 :   3.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.978E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -8.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9166
   Biowin2 (Non-Linear Model)     :   0.9313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2342  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1667
   Biowin6 (MITI Non-Linear Model):   0.0552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2819
 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):  0.000117 Pa (8.78E-007 mm Hg)
  Log Koa (Koawin est  ): 11.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0256 
       Octanol/air (Koa) model:  0.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.481 
       Mackay model           :  0.672 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9524 E-12 cm3/molecule-sec
      Half-Life =     0.767 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.576 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.308E+004
      Log Koc:  4.520 

 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 = 1.732 (BCF = 53.93)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.579E+007  hours   (1.074E+006 days)
    Half-Life from Model Lake : 2.813E+008  hours   (1.172E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.000637        18.4         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.403           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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