ChemSpider 2D Image | 2-({[5-(3-Bromophenyl)-1-methyl-1H-imidazol-2-yl]amino}methyl)phenol | C17H16BrN3O

2-({[5-(3-Bromophenyl)-1-methyl-1H-imidazol-2-yl]amino}methyl)phenol

  • Molecular FormulaC17H16BrN3O
  • Average mass358.232 Da
  • Monoisotopic mass357.047668 Da
  • ChemSpider ID934954

More details:

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

2-({[5-(3-Bromophenyl)-1-methyl-1H-imidazol-2-yl]amino}methyl)phenol [ACD/IUPAC Name]
2-({[5-(3-Bromophényl)-1-méthyl-1H-imidazol-2-yl]amino}méthyl)phénol [French] [ACD/IUPAC Name]
2-({[5-(3-Bromphenyl)-1-methyl-1H-imidazol-2-yl]amino}methyl)phenol [German] [ACD/IUPAC Name]
Phenol, 2-[[[5-(3-bromophenyl)-1-methyl-1H-imidazol-2-yl]amino]methyl]- [ACD/Index Name]
2-({[5-(3-BROMOPHENYL)-1-METHYLIMIDAZOL-2-YL]AMINO}METHYL)PHENOL
2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol
2-{[5-(3-Bromo-phenyl)-1-methyl-1H-imidazol-2-ylamino]-methyl}-phenol
737778-73-3 [RN]

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

BAS 11100168 [DBID]
ZINC00819087 [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: 549.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 286.1±32.9 °C
    Index of Refraction: 1.653
    Molar Refractivity: 91.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 7.51
    ACD/KOC (pH 5.5): 41.34
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 262.27
    ACD/KOC (pH 7.4): 1444.09
    Polar Surface Area: 50 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 249.9±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-011  (Modified Grain method)
    Subcooled liquid VP: 1.28E-009 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):  3.836
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  126.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.290E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -12.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3487
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1929  (months      )
   Biowin4 (Primary Survey Model) :   3.1087  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2616
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3068
 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):  1.71E-007 Pa (1.28E-009 mm Hg)
  Log Koa (Koawin est  ): 16.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.6 
       Octanol/air (Koa) model:  8.99E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.1900 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.623E+004
      Log Koc:  4.419 

 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 = 2.671 (BCF = 468.4)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.926E+010  hours   (2.886E+009 days)
    Half-Life from Model Lake : 7.556E+011  hours   (3.148E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       7.23e-005       2.02         1000       
   Water     7.92            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.91            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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