ChemSpider 2D Image | (1E,1'Z)-N,N'-[Methylenebis(oxy)]bis[1-(4-bromophenyl)ethanimine] | C17H16Br2N2O2

(1E,1'Z)-N,N'-[Methylenebis(oxy)]bis[1-(4-bromophenyl)ethanimine]

  • Molecular FormulaC17H16Br2N2O2
  • Average mass440.129 Da
  • Monoisotopic mass437.957825 Da
  • ChemSpider ID4653781

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,1'Z)-N,N'-[Methylenbis(oxy)]bis[1-(4-bromphenyl)ethanimin] [German] [ACD/IUPAC Name]
(1E,1'Z)-N,N'-[Methylenebis(oxy)]bis[1-(4-bromophenyl)ethanimine] [ACD/IUPAC Name]
(1E,1'Z)-N,N'-[Méthylènebis(oxy)]bis[1-(4-bromophényl)éthanimine] [French] [ACD/IUPAC Name]
Ethanone, 1-(4-bromophenyl)-, O,O'-methyleneoxime, (1E,1'Z)- [ACD/Index Name]
1-(4-bromophenyl)ethanone O,O'-methyleneoxime

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

Density: 1.5±0.1 g/cm3
Boiling Point: 463.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 233.9±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 99.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4185.77
ACD/KOC (pH 5.5): 13616.33
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4185.77
ACD/KOC (pH 7.4): 13616.33
Polar Surface Area: 43 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 295.0±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-008  (Modified Grain method)
    Subcooled liquid VP: 8.01E-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):  0.02173
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00024228 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.063E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -5.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3173
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9545  (months      )
   Biowin4 (Primary Survey Model) :   2.9057  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1477
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0605
 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):  0.000107 Pa (8.01E-007 mm Hg)
  Log Koa (Koawin est  ): 11.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0281 
       Octanol/air (Koa) model:  0.0664 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.504 
       Mackay model           :  0.692 
       Octanol/air (Koa) model:  0.842 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3099 E-12 cm3/molecule-sec
      Half-Life =     3.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.598 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.187E+006
      Log Koc:  6.503 

 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 = 3.716 (BCF = 5206)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.472E+004  hours   (1030 days)
    Half-Life from Model Lake : 2.698E+005  hours   (1.124E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.133           77.6         1000       
   Water     3.38            1.44e+003    1000       
   Soil      51.8            2.88e+003    1000       
   Sediment  44.7            1.3e+004     0          
     Persistence Time: 4.3e+003 hr

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