ChemSpider 2D Image | Salicylidene p-Bromoaniline | C13H10BrNO

Salicylidene p-Bromoaniline

  • Molecular FormulaC13H10BrNO
  • Average mass276.129 Da
  • Monoisotopic mass274.994568 Da
  • ChemSpider ID10296920
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(4-Bromo-phenylimino)-methyl]-phenol
2-[[(4-Bromophenyl)imino]methyl]phenol
2-{(E)-[(4-Bromophenyl)imino]methyl}phenol [ACD/IUPAC Name]
2-{(E)-[(4-Bromophényl)imino]méthyl}phénol [French] [ACD/IUPAC Name]
2-{(E)-[(4-Bromphenyl)imino]methyl}phenol [German] [ACD/IUPAC Name]
886-34-0 [RN]
o-Cresol, α-(p-bromophenylimino)-
Phenol, 2-[(E)-[(4-bromophenyl)imino]methyl]- [ACD/Index Name]
Salicylidene p-Bromoaniline
α-(4-bromophenylimino)-o-cresol
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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: 401.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 196.4±24.6 °C
Index of Refraction: 1.607
Molar Refractivity: 68.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 467.00
ACD/KOC (pH 5.5): 2831.77
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 421.75
ACD/KOC (pH 7.4): 2557.38
Polar Surface Area: 33 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 199.4±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-006  (Modified Grain method)
    Subcooled liquid VP: 1.48E-005 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):  52.83
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  480.44 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 :   4.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -6.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6216
   Biowin2 (Non-Linear Model)     :   0.1569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5093  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3355  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1776
   Biowin6 (MITI Non-Linear Model):   0.0969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1865
 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):  0.00197 Pa (1.48E-005 mm Hg)
  Log Koa (Koawin est  ): 10.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0521 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.324 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5316 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.577E+004
      Log Koc:  4.746 

 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 = 2.081 (BCF = 120.4)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.385E+005  hours   (9936 days)
    Half-Life from Model Lake : 2.602E+006  hours   (1.084E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.028           5.9          1000       
   Water     12.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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