ChemSpider 2D Image | NI3517450 | C3H3BrN2

NI3517450

  • Molecular FormulaC3H3BrN2
  • Average mass146.973 Da
  • Monoisotopic mass145.947952 Da
  • ChemSpider ID86769

More details:

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

1H-Imidazole, 5-bromo- [ACD/Index Name]
2302-25-2 [RN]
4-Brom-1H-imidazol [German] [ACD/IUPAC Name]
4-Bromo-1H-imidazole [ACD/IUPAC Name]
4-Bromo-1H-imidazole [French] [ACD/IUPAC Name]
4-Bromoimidazole
NI3517450
2075-45-8 [RN]
4(or 5)-Bromoimidazole
4-Bromo-1h-imidaozle
More...

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

MFCD00047021 [DBID]
478695_ALDRICH [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
NSC227280 [DBID]
NSC54254 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 324.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 150.2±20.4 °C
Index of Refraction: 1.602
Molar Refractivity: 26.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.82
ACD/KOC (pH 5.5): 69.91
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.29
ACD/KOC (pH 7.4): 81.65
Polar Surface Area: 29 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 77.2±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00176  (Modified Grain method)
    Subcooled liquid VP: 0.00442 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):  1.211e+004
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14046 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.811E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -4.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5672
   Biowin2 (Non-Linear Model)     :   0.3195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7384  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4581
   Biowin6 (MITI Non-Linear Model):   0.5063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  0.589 Pa (0.00442 mm Hg)
  Log Koa (Koawin est  ): 5.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E-006 
       Octanol/air (Koa) model:  3.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000184 
       Mackay model           :  0.000407 
       Octanol/air (Koa) model:  2.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6622 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.75
      Log Koc:  1.197 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      474.4  hours   (19.77 days)
    Half-Life from Model Lake :       5277  hours   (219.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.87            11.3         1000       
   Water     49.7            900          1000       
   Soil      49.4            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 592 hr

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