ChemSpider 2D Image | (2E)-3-{3-[(2,3-Dimethylphenoxy)methyl]-4-methoxyphenyl}-1-(1-hydroxy-2-naphthyl)-2-propen-1-one | C29H26O4

(2E)-3-{3-[(2,3-Dimethylphenoxy)methyl]-4-methoxyphenyl}-1-(1-hydroxy-2-naphthyl)-2-propen-1-one

  • Molecular FormulaC29H26O4
  • Average mass438.514 Da
  • Monoisotopic mass438.183105 Da
  • ChemSpider ID4742041

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-{3-[(2,3-Dimethylphenoxy)methyl]-4-methoxyphenyl}-1-(1-hydroxy-2-naphthyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-{3-[(2,3-Dimethylphenoxy)methyl]-4-methoxyphenyl}-1-(1-hydroxy-2-naphthyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-{3-[(2,3-Dimethylphenoxy)methyl]-4-methoxyphenyl}-1-(1-hydroxy-2-naphthyl)prop-2-en-1-one
(2E)-3-{3-[(2,3-Diméthylphénoxy)méthyl]-4-méthoxyphényl}-1-(1-hydroxy-2-naphtyl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(1-hydroxy-2-naphthalenyl)-, (2E)- [ACD/Index Name]
(2E)-3-{3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl}-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
(E)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
3-[3-(2,3-Dimethyl-phenoxymethyl)-4-methoxy-phenyl]-1-(1-hydroxy-naphthalen-2-yl)-propenone
377061-58-0 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 650.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±3.0 kJ/mol
    Flash Point: 218.0±25.0 °C
    Index of Refraction: 1.661
    Molar Refractivity: 134.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.67
    ACD/LogD (pH 5.5): 6.65
    ACD/BCF (pH 5.5): 67106.50
    ACD/KOC (pH 5.5): 99102.30
    ACD/LogD (pH 7.4): 6.54
    ACD/BCF (pH 7.4): 51076.42
    ACD/KOC (pH 7.4): 75429.23
    Polar Surface Area: 56 Å2
    Polarizability: 53.3±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 363.6±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) =  8.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-014  (Modified Grain method)
    Subcooled liquid VP: 9.7E-012 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):  0.0008181
       log Kow used: 8.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019292 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 :   1.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.088E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.09  (KowWin est)
  Log Kaw used:  -10.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0346
   Biowin2 (Non-Linear Model)     :   0.9473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9980  (months      )
   Biowin4 (Primary Survey Model) :   3.2497  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1186
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2417
 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):  1.29E-009 Pa (9.7E-012 mm Hg)
  Log Koa (Koawin est  ): 18.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+003 
       Octanol/air (Koa) model:  7.24E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.0562 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 168.7162 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.773 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.761 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.827E+006
      Log Koc:  6.583 

 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 = 2.471 (BCF = 295.5)
       log Kow used: 8.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.202E+009  hours   (5.008E+007 days)
    Half-Life from Model Lake : 1.311E+010  hours   (5.464E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0131          1.46         1000       
   Water     1.38            1.44e+003    1000       
   Soil      31.1            2.88e+003    1000       
   Sediment  67.5            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement