ChemSpider 2D Image | 4-Bromo-N-[(E)-(4-nitrophenyl)methylene]aniline | C13H9BrN2O2

4-Bromo-N-[(E)-(4-nitrophenyl)methylene]aniline

  • Molecular FormulaC13H9BrN2O2
  • Average mass305.127 Da
  • Monoisotopic mass303.984741 Da
  • ChemSpider ID482616
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-N-(4-Bromophenyl)-1-(4-nitrophenyl)methanimine [ACD/IUPAC Name]
(E)-N-(4-Bromophényl)-1-(4-nitrophényl)méthanimine [French] [ACD/IUPAC Name]
(E)-N-(4-Bromphenyl)-1-(4-nitrophenyl)methanimin [German] [ACD/IUPAC Name]
4-Bromo-N-[(E)-(4-nitrophenyl)methylene]aniline
Benzenamine, 4-bromo-N-[(1E)-(4-nitrophenyl)methylene]- [ACD/Index Name]
(1E)-1-(4-bromophenyl)-2-(4-nitrophenyl)-1-azaethene
(4-bromophenyl)(4-nitrobenzylidene)amine
(E)-4-bromo-N-(4-nitrobenzylidene)aniline
10480-19-0 [RN]
4-bromo-N-(4-nitrobenzylidene)aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0756/0035342 [DBID]
ZINC00060041 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 437.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 218.6±24.6 °C
Index of Refraction: 1.628
Molar Refractivity: 73.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 800.90
ACD/KOC (pH 5.5): 4168.51
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 800.93
ACD/KOC (pH 7.4): 4168.62
Polar Surface Area: 58 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 207.5±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-006  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  2.142
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.193E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -5.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1869
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2193  (months      )
   Biowin4 (Primary Survey Model) :   3.1456  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1605
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1083
 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):  0.00249 Pa (1.87E-005 mm Hg)
  Log Koa (Koawin est  ): 9.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.000315 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0416 
       Mackay model           :  0.0878 
       Octanol/air (Koa) model:  0.0246 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8646 E-12 cm3/molecule-sec
      Half-Life =     2.768 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.212 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.89E+004
      Log Koc:  4.590 

 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 = 2.310 (BCF = 204.2)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6600  hours   (275 days)
    Half-Life from Model Lake : 7.215E+004  hours   (3006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.14  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.39            66.4         1000       
   Water     10.7            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  2.57            1.3e+004     0          
     Persistence Time: 2.23e+003 hr




                    

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