ChemSpider 2D Image | cinnamoylimidazole | C12H10N2O

cinnamoylimidazole

  • Molecular FormulaC12H10N2O
  • Average mass198.221 Da
  • Monoisotopic mass198.079315 Da
  • ChemSpider ID4512938
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-1-(1H-Imidazol-1-yl)-3-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(1H-Imidazol-1-yl)-3-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(1H-Imidazol-1-yl)-3-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(1H-imidazol-1-yl)-3-phenylprop-2-en-1-one
1138-15-4 [RN]
1H-Imidazole, 1- (1-oxo-3-phenyl-2-propenyl)-, (E)-
1H-Imidazole, 1-((2E)-1-oxo-3-phenyl-2-propenyl)-
2-Propen-1-one, 1-(1H-imidazol-1-yl)-3-phenyl-, (2E)- [ACD/Index Name]
cinnamoylimidazole
Imidazole, 1-cinnamoyl-, (E)-
More...

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

e2 [DBID]
NSC 131923 [DBID]
NSC 83261 [DBID]
NSC131923 [DBID]
NSC83261 [DBID]
ZINC03861552 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 391.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.7±25.9 °C
Index of Refraction: 1.582
Molar Refractivity: 60.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.79
ACD/KOC (pH 5.5): 261.66
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.89
ACD/KOC (pH 7.4): 263.23
Polar Surface Area: 35 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 181.5±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-006  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  1509
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4402.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.660E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -5.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7813
   Biowin2 (Non-Linear Model)     :   0.8801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7831  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2005
   Biowin6 (MITI Non-Linear Model):   0.1017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1438
 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):  0.00636 Pa (4.77E-005 mm Hg)
  Log Koa (Koawin est  ): 7.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000472 
       Octanol/air (Koa) model:  7.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0168 
       Mackay model           :  0.0364 
       Octanol/air (Koa) model:  0.000631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5732 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  60.2332 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.229 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.131 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.5
      Log Koc:  2.372 

 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 = 0.627 (BCF = 4.234)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.066E+004  hours   (860.9 days)
    Half-Life from Model Lake : 2.255E+005  hours   (9396 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.286           3.81         1000       
   Water     32.1            360          1000       
   Soil      67.6            720          1000       
   Sediment  0.0876          3.24e+003    0          
     Persistence Time: 468 hr




                    

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