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ChemSpider 2D Image | 2-Bromo-4-phenyl-5-propyl-1H-imidazole | C12H13BrN2

2-Bromo-4-phenyl-5-propyl-1H-imidazole

  • Molecular FormulaC12H13BrN2
  • Average mass265.149 Da
  • Monoisotopic mass264.026215 Da
  • ChemSpider ID664108

More details:






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

1H-Imidazole, 2-bromo-4-phenyl-5-propyl- [ACD/Index Name]
2-Brom-4-phenyl-5-propyl-1H-imidazol [German] [ACD/IUPAC Name]
2-Bromo-4-phenyl-5-propyl-1H-imidazole [ACD/IUPAC Name]
2-Bromo-4-phényl-5-propyl-1H-imidazole [French] [ACD/IUPAC Name]

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

ChemDiv3_000310 [DBID]
ZINC00226113 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 428.6±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.0±30.9 °C
Index of Refraction: 1.596
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 467.23
ACD/KOC (pH 5.5): 2774.78
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 502.94
ACD/KOC (pH 7.4): 2986.84
Polar Surface Area: 29 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 191.8±3.0 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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-008  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  4.639
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.738E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -5.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6937
   Biowin2 (Non-Linear Model)     :   0.4855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2480  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1253
   Biowin6 (MITI Non-Linear Model):   0.0629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4017
 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):  0.000249 Pa (1.87E-006 mm Hg)
  Log Koa (Koawin est  ): 9.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.000468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.303 
       Mackay model           :  0.49 
       Octanol/air (Koa) model:  0.0361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9607 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.397 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3505
      Log Koc:  3.545 

 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 = 2.566 (BCF = 368.5)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4277  hours   (178.2 days)
    Half-Life from Model Lake : 4.679E+004  hours   (1950 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.195           6.27         1000       
   Water     15.2            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  6.28            8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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