ChemSpider 2D Image | MFCD00018303 | C13H9BrClN

MFCD00018303

  • Molecular FormulaC13H9BrClN
  • Average mass294.574 Da
  • Monoisotopic mass292.960693 Da
  • ChemSpider ID601330

  • 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-chlorophenyl)methanimine [ACD/IUPAC Name]
(E)-N-(4-Bromophényl)-1-(2-chlorophényl)méthanimine [French] [ACD/IUPAC Name]
(E)-N-(4-Bromphenyl)-1-(2-chlorphenyl)methanimin [German] [ACD/IUPAC Name]
10480-34-9 [RN]
4-BROMO-N-(2-CHLOROBENZYLIDENE)ANILINE
4-Bromo-N-[(E)-(2-chlorophenyl)methylene]aniline
4-bromo-N-[(E)-(2-chlorophenyl)methylidene]aniline
Benzenamine, 4-bromo-N-[(1E)-(2-chlorophenyl)methylene]- [ACD/Index Name]
MFCD00018303
(1E)-1-(4-bromophenyl)-2-(2-chlorophenyl)-1-azaethene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0785/0036767 [DBID]
ZINC00060202 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 390.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 190.0±23.7 °C
Index of Refraction: 1.602
Molar Refractivity: 72.6±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3671.91
ACD/KOC (pH 5.5): 12395.35
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3674.40
ACD/KOC (pH 7.4): 12403.77
Polar Surface Area: 12 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 211.4±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000144 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):  1.192
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.991E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -2.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3145
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2056  (months      )
   Biowin4 (Primary Survey Model) :   3.1039  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0647
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2965
 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):  0.0192 Pa (0.000144 mm Hg)
  Log Koa (Koawin est  ): 7.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  1.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00561 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.000907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9371 E-12 cm3/molecule-sec
      Half-Life =     2.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00898 (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 = 2.947 (BCF = 884.4)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.28  hours   (1.512 days)
    Half-Life from Model Lake :      539.7  hours   (22.49 days)

 Removal In Wastewater Treatment:
    Total removal:              68.03  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.97  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.828           52           1000       
   Water     9.59            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  16.4            1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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