ChemSpider 2D Image | (E)-N-(4-Bromophenyl)-1-(2,4-dimethoxyphenyl)methanimine | C15H14BrNO2

(E)-N-(4-Bromophenyl)-1-(2,4-dimethoxyphenyl)methanimine

  • Molecular FormulaC15H14BrNO2
  • Average mass320.181 Da
  • Monoisotopic mass319.020782 Da
  • ChemSpider ID513752

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(4-Bromophenyl)-1-(2,4-dimethoxyphenyl)methanimine [ACD/IUPAC Name]
(E)-N-(4-Bromophényl)-1-(2,4-diméthoxyphényl)méthanimine [French] [ACD/IUPAC Name]
(E)-N-(4-Bromphenyl)-1-(2,4-dimethoxyphenyl)methanimin [German] [ACD/IUPAC Name]
Benzenamine, 4-bromo-N-[(1E)-(2,4-dimethoxyphenyl)methylene]- [ACD/Index Name]
4-Bromobenzene, 2,4-dimethoxybezylideneamino-
4-Bromo-N-[(E)-(2,4-dimethoxyphenyl)methylidene]aniline

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

Density: 1.3±0.1 g/cm3
Boiling Point: 439.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 219.4±28.7 °C
Index of Refraction: 1.562
Molar Refractivity: 79.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 985.07
ACD/KOC (pH 5.5): 4826.71
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 990.40
ACD/KOC (pH 7.4): 4852.79
Polar Surface Area: 31 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 38.2±7.0 dyne/cm
Molar Volume: 245.6±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-006  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  2.179
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.104E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -5.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7486
   Biowin2 (Non-Linear Model)     :   0.7826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2394  (months      )
   Biowin4 (Primary Survey Model) :   3.3865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3654
   Biowin6 (MITI Non-Linear Model):   0.1934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3980
 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):  0.00397 Pa (2.98E-005 mm Hg)
  Log Koa (Koawin est  ): 9.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000755 
       Octanol/air (Koa) model:  0.00078 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0265 
       Mackay model           :  0.057 
       Octanol/air (Koa) model:  0.0587 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5992 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0418 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.745E+004
      Log Koc:  4.242 

 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 = 2.575 (BCF = 375.8)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7649  hours   (318.7 days)
    Half-Life from Model Lake : 8.359E+004  hours   (3483 days)

 Removal In Wastewater Treatment:
    Total removal:              42.59  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0327          1.26         1000       
   Water     12.6            1.44e+003    1000       
   Soil      80.5            2.88e+003    1000       
   Sediment  6.89            1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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