ChemSpider 2D Image | 1-PHENYL-3-(1H-PYRROL-2-YL)-PROPENONE | C13H11NO

1-PHENYL-3-(1H-PYRROL-2-YL)-PROPENONE

  • Molecular FormulaC13H11NO
  • Average mass197.232 Da
  • Monoisotopic mass197.084061 Da
  • ChemSpider ID4752793
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-1-Phenyl-3-(1H-pyrrol-2-yl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-Phenyl-3-(1H-pyrrol-2-yl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-Phényl-3-(1H-pyrrol-2-yl)-2-propén-1-one [French] [ACD/IUPAC Name]
1-PHENYL-3-(1H-PYRROL-2-YL)-PROPENONE
2-Propen-1-one, 1-phenyl-3-(1H-pyrrol-2-yl)-, (2E)- [ACD/Index Name]
4912-12-3 [RN]
MFCD00796588 [MDL number]
(2E)-1-phenyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one
(E)-1-phenyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one
2-(2-benzoylethenyl)pyrrole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

03.12.4912 [DBID]
AIDS137821 [DBID]
AIDS-137821 [DBID]
NSC643153 [DBID]
ZINC04823267 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 386.7±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 194.8±33.1 °C
    Index of Refraction: 1.653
    Molar Refractivity: 61.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 63.66
    ACD/KOC (pH 5.5): 680.46
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 63.66
    ACD/KOC (pH 7.4): 680.47
    Polar Surface Area: 33 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 168.1±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) =  2.54
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  343.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  103.11  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.25E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000188 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):  304.2
           log Kow used: 2.54 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  375.89 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.90E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.773E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.54  (KowWin est)
      Log Kaw used:  -7.797  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.337
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7886
       Biowin2 (Non-Linear Model)     :   0.8255
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7628  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5458  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3212
       Biowin6 (MITI Non-Linear Model):   0.2114
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2481
     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):  0.0251 Pa (0.000188 mm Hg)
      Log Koa (Koawin est  ): 10.337
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00012 
           Octanol/air (Koa) model:  0.00533 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0043 
           Mackay model           :  0.00948 
           Octanol/air (Koa) model:  0.299 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 124.9346 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 127.5946 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.027 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.006 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]
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.00689 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1947
          Log Koc:  3.289 
    
     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 = 0.418 (BCF = 2.62)
           log Kow used: 2.54 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.108E+006  hours   (8.785E+004 days)
        Half-Life from Model Lake :   2.3E+007  hours   (9.584E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.21  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.11  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       0.00683         1.91         1000       
       Water     18.8            360          1000       
       Soil      81.1            720          1000       
       Sediment  0.139           3.24e+003    0          
         Persistence Time: 738 hr
    
    
    
    
                        

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