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Search term: DATA_SOURCE in ('Matthew McBride')

ChemSpider 2D Image | HBB2 | C17H14O3

HBB2

  • Molecular FormulaC17H14O3
  • Average mass266.291 Da
  • Monoisotopic mass266.094299 Da
  • ChemSpider ID4582719
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E,4E)-1,5-Bis(2-hydroxyphenyl)-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
(1E,4E)-1,5-Bis(2-hydroxyphenyl)-1,4-pentadien-3-one
(1E,4E)-1,5-Bis(2-hydroxyphényl)-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
(1E,4E)-1,5-Bis(2-hydroxyphenyl)penta-1,4-dien-3-one [ACD/IUPAC Name]
1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- [ACD/Index Name]
131359-24-5 [RN]
2-HBA
HBB2
MFCD01790784 [MDL number]
QR B1U1V1U1R BQ &&(E,E)- Form [WLN]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 495.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.6±23.8 °C
    Index of Refraction: 1.704
    Molar Refractivity: 81.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 193.37
    ACD/KOC (pH 5.5): 1507.13
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 186.84
    ACD/KOC (pH 7.4): 1456.25
    Polar Surface Area: 58 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 209.8±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) =  3.06
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  428.15  (Adapted Stein & Brown method)
        Melting Pt (deg C):  173.92  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2E-009  (Modified Grain method)
        Subcooled liquid VP: 6.99E-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):  177.3
           log Kow used: 3.06 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  126.91 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.99E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.953E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.06  (KowWin est)
      Log Kaw used:  -13.913  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.973
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8592
       Biowin2 (Non-Linear Model)     :   0.6437
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7010  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5207  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2566
       Biowin6 (MITI Non-Linear Model):   0.0931
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4519
     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):  9.32E-006 Pa (6.99E-008 mm Hg)
      Log Koa (Koawin est  ): 16.973
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.322 
           Octanol/air (Koa) model:  2.31E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.921 
           Mackay model           :  0.963 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 102.4257 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 107.7457 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.253 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.191 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
          Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.271E+004
          Log Koc:  4.515 
    
     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 = 1.657 (BCF = 45.39)
           log Kow used: 3.06 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.195E+012  hours   (1.331E+011 days)
        Half-Life from Model Lake : 3.486E+013  hours   (1.452E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.23  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.11  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       3.68e-008       2.1          1000       
       Water     12.6            900          1000       
       Soil      87              1.8e+003     1000       
       Sediment  0.329           8.1e+003     0          
         Persistence Time: 1.79e+003 hr
    
    
    
    
                        

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