ChemSpider 2D Image | 2'-HYDROXY-2-PIPERONYLIDENEACETOPHENONE | C16H12O4

2'-HYDROXY-2-PIPERONYLIDENEACETOPHENONE

  • Molecular FormulaC16H12O4
  • Average mass268.264 Da
  • Monoisotopic mass268.073547 Da
  • ChemSpider ID4647908

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(1,3-Benzodioxol-5-yl)-1-(2-hydroxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-1-(2-hydroxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-1-(2-hydroxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
16669-99-1 [RN]
2'-HYDROXY-2-PIPERONYLIDENEACETOPHENONE
2-Propen-1-one, 3-(1,3-benzodioxol-5-yl)-1-(2-hydroxyphenyl)-, (2E)- [ACD/Index Name]
MFCD00136244 [MDL number]
(2E)-3-(1,3-Benzodioxol-5-yl)-1-(2-hydroxyphenyl)prop-2-en-1-on
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04252609 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 459.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 174.8±22.2 °C
    Index of Refraction: 1.678
    Molar Refractivity: 75.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 254.32
    ACD/KOC (pH 5.5): 1831.31
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 182.74
    ACD/KOC (pH 7.4): 1315.84
    Polar Surface Area: 56 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 199.4±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-008  (Modified Grain method)
    Subcooled liquid VP: 7.97E-007 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):  26.41
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.072 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 :   3.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.036E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -8.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0063
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5761
   Biowin6 (MITI Non-Linear Model):   0.4707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0541
 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):  0.000106 Pa (7.97E-007 mm Hg)
  Log Koa (Koawin est  ): 12.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0282 
       Octanol/air (Koa) model:  1.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.505 
       Mackay model           :  0.693 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9367 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  72.5967 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.835 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.768 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): 0.599 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1849
      Log Koc:  3.267 

 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 = 1.552 (BCF = 35.68)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.717E+007  hours   (1.132E+006 days)
    Half-Life from Model Lake : 2.964E+008  hours   (1.235E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.000577        3.22         1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.7             8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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