ChemSpider 2D Image | 2'-hydroxy-2,4,4'-trimethoxychalcone | C18H18O5

2'-hydroxy-2,4,4'-trimethoxychalcone

  • Molecular FormulaC18H18O5
  • Average mass314.332 Da
  • Monoisotopic mass314.115417 Da
  • ChemSpider ID4741363

  • 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-(2-hydroxy-4-methoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(2,4-Dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(2,4-Diméthoxyphényl)-1-(2-hydroxy-4-méthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(2,4-Dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one [ACD/IUPAC Name]
(E)-3-(2,4-Dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one [ACD/IUPAC Name]
1OR CQ DV1U1R BO1 DO1 &&E Form [WLN]
2'-hydroxy-2,4,4'-trimethoxychalcone [ACD/IUPAC Name]
2-Propen-1-one, 3-(2,4-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)-, (2E)- [ACD/Index Name]
3425372 [Beilstein]
84426-23-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04045718 [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: 529.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 193.2±23.6 °C
    Index of Refraction: 1.600
    Molar Refractivity: 89.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 641.08
    ACD/KOC (pH 5.5): 3537.07
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 272.70
    ACD/KOC (pH 7.4): 1504.59
    Polar Surface Area: 65 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 260.3±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-009  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  10.02
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.4 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 :   6.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.775E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -9.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1163
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3641  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6076
   Biowin6 (MITI Non-Linear Model):   0.3958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1006
 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):  2.36E-005 Pa (1.77E-007 mm Hg)
  Log Koa (Koawin est  ): 13.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  15.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.821 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.3688 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 225.0288 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.577 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.570 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): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9609
      Log Koc:  3.983 

 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 = 1.692 (BCF = 49.17)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.653E+008  hours   (6.887E+006 days)
    Half-Life from Model Lake : 1.803E+009  hours   (7.513E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.000316        1.11         1000       
   Water     10.7            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  4.02            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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