ChemSpider 2D Image | Butyl 2,4,5-tribromo-1H-imidazole-1-carboxylate | C8H9Br3N2O2

Butyl 2,4,5-tribromo-1H-imidazole-1-carboxylate

  • Molecular FormulaC8H9Br3N2O2
  • Average mass404.881 Da
  • Monoisotopic mass401.821381 Da
  • ChemSpider ID170736

More details:






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

1H-Imidazole-1-carboxylic acid, 2,4,5-tribromo-, butyl ester [ACD/Index Name]
2,4,5-Tribromo-1H-imidazole-1-carboxylate de butyle [French] [ACD/IUPAC Name]
Butyl 2,4,5-tribromo-1H-imidazole-1-carboxylate [ACD/IUPAC Name]
Butyl-2,4,5-tribrom-1H-imidazol-1-carboxylat [German] [ACD/IUPAC Name]
15287-51-1 [RN]
1-Imidazolecarboxylic acid, 2,4,5-tribromo-, butyl ester
1-n-Butylcarboxylate-2,4,5-tribromoimidazole
2,4,5-Tribromo-1-imidazolecarboxylic acid butyl ester
2,4,5-Tribromoimidazole-1-n-butylcarboxylate
5-23-04-00467 [Beilstein]

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

BRN 0654723 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 427.4±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.3±29.6 °C
Index of Refraction: 1.646
Molar Refractivity: 68.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 264.24
ACD/KOC (pH 5.5): 1884.86
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 264.24
ACD/KOC (pH 7.4): 1884.86
Polar Surface Area: 44 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 189.0±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-007  (Modified Grain method)
    Subcooled liquid VP: 8.48E-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):  1.019
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.940E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -4.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3322
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1948  (months      )
   Biowin4 (Primary Survey Model) :   3.0721  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1566
   Biowin6 (MITI Non-Linear Model):   0.0339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5168
 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):  0.00113 Pa (8.48E-006 mm Hg)
  Log Koa (Koawin est  ): 8.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00265 
       Octanol/air (Koa) model:  7.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0875 
       Mackay model           :  0.175 
       Octanol/air (Koa) model:  0.00592 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5673 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  166
      Log Koc:  2.220 

 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 = 2.409 (BCF = 256.2)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1333  hours   (55.55 days)
    Half-Life from Model Lake : 1.471E+004  hours   (613 days)

 Removal In Wastewater Treatment:
    Total removal:              31.95  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.58  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.155           6.33         1000       
   Water     13              1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  4.29            1.3e+004     0          
     Persistence Time: 1.73e+003 hr




                    

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