ChemSpider 2D Image | 1-[2-(2-Bromophenyl)heptyl]-1H-imidazole | C16H21BrN2

1-[2-(2-Bromophenyl)heptyl]-1H-imidazole

  • Molecular FormulaC16H21BrN2
  • Average mass321.255 Da
  • Monoisotopic mass320.088806 Da
  • ChemSpider ID2273856

More details:

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

1-[2-(2-Bromophenyl)heptyl]-1H-imidazole [ACD/IUPAC Name]
1-[2-(2-Bromophényl)heptyl]-1H-imidazole [French] [ACD/IUPAC Name]
1-[2-(2-Bromphenyl)heptyl]-1H-imidazol [German] [ACD/IUPAC Name]
1H-Imidazole, 1-(2-(2-bromophenyl)heptyl)-
1H-Imidazole, 1-[2-(2-bromophenyl)heptyl]- [ACD/Index Name]
58830-87-8 [RN]

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

AIDS108769 [DBID]
AIDS-108769 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 444.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 222.6±24.0 °C
Index of Refraction: 1.571
Molar Refractivity: 85.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 339.47
ACD/KOC (pH 5.5): 910.67
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6265.85
ACD/KOC (pH 7.4): 16808.93
Polar Surface Area: 18 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 39.4±7.0 dyne/cm
Molar Volume: 260.4±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-007  (Modified Grain method)
    Subcooled liquid VP: 4.14E-006 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):  0.05949
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.513E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -3.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6474
   Biowin2 (Non-Linear Model)     :   0.3078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5767  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2184
   Biowin6 (MITI Non-Linear Model):   0.1217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1806
 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):  0.000552 Pa (4.14E-006 mm Hg)
  Log Koa (Koawin est  ): 9.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00543 
       Octanol/air (Koa) model:  0.000512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.164 
       Mackay model           :  0.303 
       Octanol/air (Koa) model:  0.0393 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1162 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.056E+004
      Log Koc:  4.608 

 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 = 3.979 (BCF = 9531)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      76.25  hours   (3.177 days)
    Half-Life from Model Lake :      982.2  hours   (40.92 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.69  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       0.0937          5.45         1000       
   Water     3.71            900          1000       
   Soil      35.5            1.8e+003     1000       
   Sediment  60.7            8.1e+003     0          
     Persistence Time: 2.53e+003 hr

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