ChemSpider 2D Image | 4-[(2-Butyl-5-formyl-1H-imidazol-1-yl)methyl]benzoic acid | C16H18N2O3

4-[(2-Butyl-5-formyl-1H-imidazol-1-yl)methyl]benzoic acid

  • Molecular FormulaC16H18N2O3
  • Average mass286.326 Da
  • Monoisotopic mass286.131744 Da
  • ChemSpider ID8036366

More details:

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

152146-59-3 [RN]
4-[(2-Butyl-5-formyl-1H-imidazol-1-yl)methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(2-Butyl-5-formyl-1H-imidazol-1-yl)methyl]benzoic acid [ACD/IUPAC Name]
Acide 4-[(2-butyl-5-formyl-1H-imidazol-1-yl)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2-butyl-5-formyl-1H-imidazol-1-yl)methyl]- [ACD/Index Name]
1346598-15-9 [RN]
4-((2-Butyl-5-formyl-1H-imidazol-1-yl)methyl)benzoic acid
4-(2-butyl-5-formylimidazol-1-ylmethyl)benzoic acid
4-[(2-Butyl-5-formyl-1H-imidazol-1-yl)methyl]benzoic Acid-d3
4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 505.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 259.4±25.9 °C
    Index of Refraction: 1.587
    Molar Refractivity: 80.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 10.65
    ACD/KOC (pH 5.5): 79.69
    ACD/LogD (pH 7.4): 0.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.30
    Polar Surface Area: 72 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 239.7±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-010  (Modified Grain method)
    Subcooled liquid VP: 5.21E-008 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):  6.452
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.544E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -10.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2358
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9001  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8396  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6776
   Biowin6 (MITI Non-Linear Model):   0.6633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2726
 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):  6.95E-006 Pa (5.21E-008 mm Hg)
  Log Koa (Koawin est  ): 14.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.432 
       Octanol/air (Koa) model:  61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2505 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.3
      Log Koc:  2.105 

 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: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.182E+009  hours   (4.926E+007 days)
    Half-Life from Model Lake :  1.29E+010  hours   (5.374E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.000349        5.55         1000       
   Water     15.7            360          1000       
   Soil      82.5            720          1000       
   Sediment  1.72            3.24e+003    0          
     Persistence Time: 794 hr

    Click to predict properties on the Chemicalize site


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