ChemSpider 2D Image | p-bromobenzylidene-(3-nitrophenyl)-amine | C13H9BrN2O2

p-bromobenzylidene-(3-nitrophenyl)-amine

  • Molecular FormulaC13H9BrN2O2
  • Average mass305.127 Da
  • Monoisotopic mass303.984741 Da
  • ChemSpider ID458318

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(4-Bromophenyl)-N-(3-nitrophenyl)methanimine [ACD/IUPAC Name]
(E)-1-(4-Bromophényl)-N-(3-nitrophényl)méthanimine [French] [ACD/IUPAC Name]
(E)-1-(4-Bromphenyl)-N-(3-nitrophenyl)methanimin [German] [ACD/IUPAC Name]
Benzenamine, N-[(1E)-(4-bromophenyl)methylene]-3-nitro- [ACD/Index Name]
p-bromobenzylidene-(3-nitrophenyl)-amine
(1E)-1-(4-BROMOPHENYL)-N-(3-NITROPHENYL)METHANIMINE
(4-bromobenzylidene)(3-nitrophenyl)amine
N-(4-bromobenzylidene)-3-nitroaniline

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

ZINC00244659 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 425.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 211.1±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: 3.74
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 748.24
ACD/KOC (pH 5.5): 3970.25
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 748.36
ACD/KOC (pH 7.4): 3970.92
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) =  4.49

 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):  1.688
       log Kow used: 4.49 (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]:  2.783E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -5.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.688
      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  ): 9.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.0012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0416 
       Mackay model           :  0.0878 
       Octanol/air (Koa) model:  0.0874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6844 E-12 cm3/molecule-sec
      Half-Life =     2.903 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.837 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 = 2.755 (BCF = 568.6)
       log Kow used: 4.49 (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:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.365           69.7         1000       
   Water     9.44            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  9.1             1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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