ChemSpider 2D Image | 1-(Benzylideneamino)-4-(4-bromophenyl)-1H-imidazol-2-amine | C16H13BrN4

1-(Benzylideneamino)-4-(4-bromophenyl)-1H-imidazol-2-amine

  • Molecular FormulaC16H13BrN4
  • Average mass341.205 Da
  • Monoisotopic mass340.032349 Da
  • ChemSpider ID3566848

More details:






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

1-(Benzylidenamino)-4-(4-bromphenyl)-1H-imidazol-2-amin [German] [ACD/IUPAC Name]
1-(Benzylideneamino)-4-(4-bromophenyl)-1H-imidazol-2-amine [ACD/IUPAC Name]
1-(Benzylidèneamino)-4-(4-bromophényl)-1H-imidazol-2-amine [French] [ACD/IUPAC Name]
1H-Imidazole-1,2-diamine, 4-(4-bromophenyl)-N1-(phenylmethylene)- [ACD/Index Name]
(1E)-4-(4-bromophenyl)-N1-(phenylmethylidene)-1H-imidazole-1,2-diamine
275358-95-7 [RN]
MFCD01316564 [MDL number]
ZINC03891886

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

Density: 1.5±0.1 g/cm3
Boiling Point: 552.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 288.1±27.9 °C
Index of Refraction: 1.677
Molar Refractivity: 88.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 394.88
ACD/KOC (pH 5.5): 2159.76
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 666.77
ACD/KOC (pH 7.4): 3646.81
Polar Surface Area: 56 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 234.2±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-010  (Modified Grain method)
    Subcooled liquid VP: 1.78E-008 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):  6.334
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -9.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3691
   Biowin2 (Non-Linear Model)     :   0.0260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1962  (months      )
   Biowin4 (Primary Survey Model) :   3.0985  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2215
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1448
 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):  2.37E-006 Pa (1.78E-008 mm Hg)
  Log Koa (Koawin est  ): 13.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  7.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.0291 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.069E+004
      Log Koc:  4.316 

 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 = 2.044 (BCF = 110.7)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.795E+008  hours   (1.581E+007 days)
    Half-Life from Model Lake :  4.14E+009  hours   (1.725E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.000969        3.09         1000       
   Water     9.15            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.917           1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

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