ChemSpider 2D Image | (2E)-1-(2,4-Dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-propen-1-one | C19H20O5

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

  • Molecular FormulaC19H20O5
  • Average mass328.359 Da
  • Monoisotopic mass328.131073 Da
  • ChemSpider ID4755731

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(2,4-Dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(2,4-Dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(2,4-Diméthoxyphényl)-3-(3,4-diméthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
2-Propen-1-one, 1-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-, (2E)- [ACD/Index Name]
(E)-1-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
100753-43-3 [RN]
155048-06-9 [RN]
2-PROPEN-1-ONE,1-(2,4-DIMETHOXYPHENYL)-3-(3,4-DIMETHOXYPHENYL)-
3-(3,4-Dimethoxy-phenyl)-1-(2,4-dimethoxy-phenyl)-propenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04045903 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 509.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 224.5±30.2 °C
    Index of Refraction: 1.570
    Molar Refractivity: 93.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 193.56
    ACD/KOC (pH 5.5): 1508.36
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 193.56
    ACD/KOC (pH 7.4): 1508.36
    Polar Surface Area: 54 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 285.8±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-008  (Modified Grain method)
    Subcooled liquid VP: 1.89E-006 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):  9.19
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9438 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 :   2.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.512E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -9.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1257
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2186  (months      )
   Biowin4 (Primary Survey Model) :   3.6602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6972
   Biowin6 (MITI Non-Linear Model):   0.5065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1183
 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):  0.000252 Pa (1.89E-006 mm Hg)
  Log Koa (Koawin est  ): 13.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  6.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.301 
       Mackay model           :  0.488 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.0584 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 225.7184 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.569 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]
   Fraction sorbed to airborne particulates (phi): 0.394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.857E+004
      Log Koc:  4.269 

 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 = 1.128 (BCF = 13.41)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.736E+008  hours   (1.557E+007 days)
    Half-Life from Model Lake : 4.075E+009  hours   (1.698E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       2.11e-005       1.1          1000       
   Water     9.28            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.722           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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