ChemSpider 2D Image | (2E)-3-{4-[(2-Chlorobenzyl)oxy]-3-ethoxyphenyl}-1-(1-hydroxy-2-naphthyl)-2-propen-1-one | C28H23ClO4

(2E)-3-{4-[(2-Chlorobenzyl)oxy]-3-ethoxyphenyl}-1-(1-hydroxy-2-naphthyl)-2-propen-1-one

  • Molecular FormulaC28H23ClO4
  • Average mass458.933 Da
  • Monoisotopic mass458.128479 Da
  • ChemSpider ID4824017

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-{4-[(2-Chlorbenzyl)oxy]-3-ethoxyphenyl}-1-(1-hydroxy-2-naphthyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-{4-[(2-Chlorobenzyl)oxy]-3-ethoxyphenyl}-1-(1-hydroxy-2-naphthyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-{4-[(2-Chlorobenzyl)oxy]-3-ethoxyphenyl}-1-(1-hydroxy-2-naphthyl)prop-2-en-1-one
(2E)-3-{4-[(2-Chlorobenzyl)oxy]-3-éthoxyphényl}-1-(1-hydroxy-2-naphtyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-{4-[(2-chlorobenzyl)oxy]-3-ethoxyphenyl}-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
2-Propen-1-one, 3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-(1-hydroxy-2-naphthalenyl)-, (2E)- [ACD/Index Name]
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
377061-97-7 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 656.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.2±3.0 kJ/mol
    Flash Point: 350.9±31.5 °C
    Index of Refraction: 1.669
    Molar Refractivity: 134.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.84
    ACD/LogD (pH 5.5): 6.71
    ACD/BCF (pH 5.5): 73593.09
    ACD/KOC (pH 5.5): 105861.91
    ACD/LogD (pH 7.4): 6.58
    ACD/BCF (pH 7.4): 55284.25
    ACD/KOC (pH 7.4): 79525.08
    Polar Surface Area: 56 Å2
    Polarizability: 53.2±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 359.5±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) =  7.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-014  (Modified Grain method)
    Subcooled liquid VP: 6.11E-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):  0.00155
       log Kow used: 7.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013396 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 :   8.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.623E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.62  (KowWin est)
  Log Kaw used:  -10.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7331
   Biowin2 (Non-Linear Model)     :   0.3609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8960  (months      )
   Biowin4 (Primary Survey Model) :   3.1920  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0387
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9699
 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):  8.15E-010 Pa (6.11E-012 mm Hg)
  Log Koa (Koawin est  ): 18.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E+003 
       Octanol/air (Koa) model:  3.04E+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 =  96.8386 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  99.4986 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.325 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.290 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    :  4.269E+006
      Log Koc:  6.630 

 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 = 3.122 (BCF = 1326)
       log Kow used: 7.62 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.524E+009  hours   (6.35E+007 days)
    Half-Life from Model Lake : 1.663E+010  hours   (6.927E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0203          2.41         1000       
   Water     1.4             1.44e+003    1000       
   Soil      31.8            2.88e+003    1000       
   Sediment  66.8            1.3e+004     0          
     Persistence Time: 4.84e+003 hr

    Click to predict properties on the Chemicalize site


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