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ChemSpider 2D Image | MFCD00464335 | C4H4BrN3O2

MFCD00464335

  • Molecular FormulaC4H4BrN3O2
  • Average mass205.997 Da
  • Monoisotopic mass204.948685 Da
  • ChemSpider ID27270

More details:

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

18874-52-7 [RN]
1H-imidazole, 4-bromo-2-methyl-5-nitro-
1H-Imidazole, 5-bromo-2-methyl-4-nitro- [ACD/Index Name]
4-Brom-2-methyl-5-nitro-1H-imidazol [German] [ACD/IUPAC Name]
4-Bromo-2-methyl-5-nitro-1H-imidazole [ACD/IUPAC Name]
4-Bromo-2-méthyl-5-nitro-1H-imidazole [French] [ACD/IUPAC Name]
MFCD00464335
[18874-52-7] [RN]
2-methyl-4-nitro-5-bromoimidazole
4-BROMO-2-METHYL-5-NITRO-3H-IMIDAZOLE
More...

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

CCRIS 4693 [DBID]
NSC226188 [DBID]
ZINC03882249 [DBID]
ZINC04311295 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 391.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 190.3±22.3 °C
Index of Refraction: 1.638
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.37
ACD/KOC (pH 5.5): 61.06
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.68
Polar Surface Area: 75 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 105.3±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) =  1.31
    Log Kow (Exper. database match) =  1.14
       Exper. Ref:  Suwinski,J et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-006  (Modified Grain method)
    Subcooled liquid VP: 7.33E-005 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):  1765
       log Kow used: 1.14 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2361.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.982E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (exp database)
  Log Kaw used:  -6.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2888
   Biowin2 (Non-Linear Model)     :   0.0286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2201  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1199
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2502
 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):  0.00977 Pa (7.33E-005 mm Hg)
  Log Koa (Koawin est  ): 7.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000307 
       Octanol/air (Koa) model:  1.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  0.00102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1360 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.03
      Log Koc:  1.478 

 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 = 0.178 (BCF = 1.506)
       log Kow used: 1.14 (expkow database)

 Volatilization from Water:
    Henry LC:  6.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.289E+005  hours   (5370 days)
    Half-Life from Model Lake : 1.406E+006  hours   (5.859E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0719          7.1          1000       
   Water     40              900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 984 hr

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