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ChemSpider 2D Image | 1-(4-Imidazol-1-yl-phenyl)-ethanone | C11H10N2O

1-(4-Imidazol-1-yl-phenyl)-ethanone

  • Molecular FormulaC11H10N2O
  • Average mass186.210 Da
  • Monoisotopic mass186.079315 Da
  • ChemSpider ID74287

More details:

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

1-(4-Imidazol-1-yl-phenyl)-ethanone
1-[4-(1H-Imidazol-1-yl)phenyl]ethan-1-one
1-[4-(1H-Imidazol-1-yl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(1H-Imidazol-1-yl)phenyl]ethanone [ACD/IUPAC Name]
1-[4-(1H-Imidazol-1-yl)phényl]éthanone [French] [ACD/IUPAC Name]
10041-06-2 [RN]
233-123-5 [EINECS]
4-(Imidazol-1-yl)acetophenone
4'-(Imidazol-1-Yl)Acetophenone
Ethanone, 1-[4-(1H-imidazol-1-yl)phenyl]- [ACD/Index Name]
More...

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

MFCD00005282 [DBID]
183733_ALDRICH [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
SDCCGMLS-0066010.P001 [DBID]
ZINC00119721 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 360.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.1±23.2 °C
Index of Refraction: 1.594
Molar Refractivity: 55.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 4.85
ACD/KOC (pH 5.5): 99.73
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.33
ACD/KOC (pH 7.4): 130.26
Polar Surface Area: 35 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 164.5±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-006  (Modified Grain method)
    Subcooled liquid VP: 7.46E-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):  2671
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6612.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.384E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -8.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6657
   Biowin2 (Non-Linear Model)     :   0.4779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7652  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3338
   Biowin6 (MITI Non-Linear Model):   0.2393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3034
 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):  0.00995 Pa (7.46E-005 mm Hg)
  Log Koa (Koawin est  ): 10.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000302 
       Octanol/air (Koa) model:  0.00762 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0108 
       Mackay model           :  0.0236 
       Octanol/air (Koa) model:  0.379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1899 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.6
      Log Koc:  2.011 

 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 = -0.383 (BCF = 0.4144)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.209E+007  hours   (1.337E+006 days)
    Half-Life from Model Lake :   3.5E+008  hours   (1.458E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.000527        6.55         1000       
   Water     29.1            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 652 hr

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