ChemSpider 2D Image | 1-butylimidazole | C7H12N2

1-butylimidazole

  • Molecular FormulaC7H12N2
  • Average mass124.184 Da
  • Monoisotopic mass124.100044 Da
  • ChemSpider ID55283

More details:






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

1-Butyl-1H-imidazol [German] [ACD/IUPAC Name]
1-Butyl-1H-imidazole [French] [ACD/IUPAC Name]
1-butylimidazole
1H-Imidazole, 1-butyl- [ACD/Index Name]
1-N-butylimidazole
224-335-9 [EINECS]
4316-42-1 [RN]
MFCD00042753 [MDL number]
N-(n-Butyl)imidazole
[4316-42-1]
More...

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

348414_ALDRICH [DBID]
AI3-50033 [DBID] [ACD/IUPAC Name]
CCRIS 4693 [DBID]
NSC 158165 [DBID]
NSC158165 [DBID]
UN2690 [DBID]
ZINC01601802 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow liquid Novochemy [NC-29999]
    • Safety:

      20/21/36/37/39 Novochemy [NC-29999]
      26-28-36/37/39-45 Alfa Aesar L07793
      26-37/38-41 Alfa Aesar L07793
      36/37/38 Novochemy [NC-29999]
      6.1 Alfa Aesar L07793
      Danger Alfa Aesar L07793
      Danger Biosynth W-106244
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L07793
      GHS02; GHS07; GHS09 Novochemy [NC-29999]
      GHS05; GHS07 Biosynth W-106244
      H304; H332; H403 Novochemy [NC-29999]
      H315; H318; H335 Biosynth W-106244
      H330-H318-H315-H335 Alfa Aesar L07793
      HARMFUL / IRRITANT Alfa Aesar L07793
      P260-P304+P340-P305+P351+P338-P320-P405-P501a Alfa Aesar L07793
      P261; P280; P305+P351+P338 Biosynth W-106244
      P332+P313; P305+P351+P338 Novochemy [NC-29999]
      R22 Novochemy [NC-29999]
      TOXIC Matrix Scientific 064012
      Toxic/Irritant/Corrosive/Air Sensirtive/Store under Argon SynQuest 3H32-1-CJ
      Very Toxic/Irritant/Corrosive/Air Sensitive/Store under Argon SynQuest 3H32-1-CJ
      Warning Novochemy [NC-29999]
  • Gas Chromatography
    • Retention Index (Kovats):

      1013 (estimated with error: 83) NIST Spectra mainlib_340496
      1164 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 4316421; Active phase: OV-101; Phase thickness: 0.20 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Sal'kova, M.A., Prediction of Retention Indexes of Alkylimadazoles Under Conditions of Capillary Gas Chromatography, J. Anal. Chem. USSR (Engl. Transl.), 47(7), 1992, 932-937, In original 1269-1275.) NIST Spectra nist ri
      1861 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Start T: 170 C; CAS no: 4316421; Active phase: PEG-40M/KF; Phase thickness: 0.2 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Sal'kova, M.A., Prediction of Retention Indexes of Alkylimadazoles Under Conditions of Capillary Gas Chromatography, J. Anal. Chem. USSR (Engl. Transl.), 47(7), 1992, 932-937, In original 1269-1275.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 244.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 97.2±18.7 °C
Index of Refraction: 1.508
Molar Refractivity: 39.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.50
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 3.97
ACD/KOC (pH 7.4): 83.52
Polar Surface Area: 18 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 33.9±7.0 dyne/cm
Molar Volume: 131.1±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0204  (Modified Grain method)
    Subcooled liquid VP: 0.0256 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):  1623
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2860 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.054E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -2.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7969
   Biowin2 (Non-Linear Model)     :   0.9564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2231  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9376  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5160
   Biowin6 (MITI Non-Linear Model):   0.6477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2305
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.41 Pa (0.0256 mm Hg)
  Log Koa (Koawin est  ): 4.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-007 
       Octanol/air (Koa) model:  3.86E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.17E-005 
       Mackay model           :  7.03E-005 
       Octanol/air (Koa) model:  3.09E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8780 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.5
      Log Koc:  2.015 

 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 = 0.901 (BCF = 7.961)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.000187 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.626  hours
    Half-Life from Model Lake :      143.9  hours   (5.996 days)

 Removal In Wastewater Treatment:
    Total removal:              10.47  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:                8.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.55            6.44         1000       
   Water     31.1            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.12            3.24e+003    0          
     Persistence Time: 296 hr




                    

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