ChemSpider 2D Image | (2E)-3-(2,4-Dimethoxyphenyl)-1-(4-hydroxyphenyl)-2-propen-1-one | C17H16O4

(2E)-3-(2,4-Dimethoxyphenyl)-1-(4-hydroxyphenyl)-2-propen-1-one

  • Molecular FormulaC17H16O4
  • Average mass284.306 Da
  • Monoisotopic mass284.104858 Da
  • ChemSpider ID4662804

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2,4-Dimethoxyphenyl)-1-(4-hydroxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(2,4-Dimethoxyphenyl)-1-(4-hydroxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(2,4-Diméthoxyphényl)-1-(4-hydroxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(2,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
2-Propen-1-one, 3-(2,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-, (2E)- [ACD/Index Name]
(E)-3-(2,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
(E)-3-(2,4-Dimethoxy-phenyl)-1-(4-hydroxy-phenyl)-propenone
151135-64-7 [RN]
3-(2,4-Dimethoxy-phenyl)-1-(4-hydroxy-phenyl)-propenone
4/'-Hydroxy-2,4-dimethoxychalcone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04311891 [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: 500.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 185.8±23.6 °C
    Index of Refraction: 1.614
    Molar Refractivity: 82.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 127.60
    ACD/KOC (pH 5.5): 1117.84
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 92.70
    ACD/KOC (pH 7.4): 812.09
    Polar Surface Area: 56 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 236.3±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-008  (Modified Grain method)
    Subcooled liquid VP: 7.55E-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):  80.98
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  216.06 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 :   8.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -11.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9987
   Biowin2 (Non-Linear Model)     :   0.9806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5095
   Biowin6 (MITI Non-Linear Model):   0.3147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0933
 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):  0.000101 Pa (7.55E-007 mm Hg)
  Log Koa (Koawin est  ): 14.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0298 
       Octanol/air (Koa) model:  156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.518 
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.5392 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 224.1992 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.579 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.572 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): 0.611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3008
      Log Koc:  3.478 

 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 = 1.031 (BCF = 10.74)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.171E+010  hours   (4.879E+008 days)
    Half-Life from Model Lake : 1.278E+011  hours   (5.323E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       1.47e-006       1.11         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.591           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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