ChemSpider 2D Image | 2-BUTYL-5-FORMYLIMIDAZOLE | C8H12N2O

2-BUTYL-5-FORMYLIMIDAZOLE

  • Molecular FormulaC8H12N2O
  • Average mass152.194 Da
  • Monoisotopic mass152.094955 Da
  • ChemSpider ID2017357

More details:






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

1H-Imidazole-4-carboxaldehyde, 2-butyl- [ACD/Index Name]
1H-imidazole-5-carboxaldehyde, 2-butyl-
2-Butyl-1H-imidazol-4-carbaldehyd [German] [ACD/IUPAC Name]
2-Butyl-1H-imidazole-4-carbaldehyde [ACD/IUPAC Name]
2-Butyl-1H-imidazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
2-Butyl-1H-imidazole-5-carbaldehyde
2-BUTYL-5-FORMYLIMIDAZOLE
68282-49-5 [RN]
[68282-49-5]
15889-32-4 [RN]
More...

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

MFCD01075030 [DBID]
U12G73SQSX [DBID]
UNII:U12G73SQSX [DBID]
UNII-U12G73SQSX [DBID]
ZINC02572502 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 359.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 174.8±26.8 °C
Index of Refraction: 1.553
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.89
ACD/KOC (pH 5.5): 90.88
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.06
ACD/KOC (pH 7.4): 94.90
Polar Surface Area: 46 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 138.5±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000131 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):  2169
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6176.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.985E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -6.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1228
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1086  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0253  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7225
   Biowin6 (MITI Non-Linear Model):   0.8519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3961
 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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 7.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  1.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.00125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0025 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.44
      Log Koc:  1.310 

 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 = 0.683 (BCF = 4.822)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.985E+004  hours   (1244 days)
    Half-Life from Model Lake : 3.257E+005  hours   (1.357E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.278           5.97         1000       
   Water     28.9            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0843          3.24e+003    0          
     Persistence Time: 533 hr




                    

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