ChemSpider 2D Image | (2E)-1-(3,5-Dichloro-2-hydroxyphenyl)-3-(2,4-dimethoxyphenyl)-2-propen-1-one | C17H14Cl2O4

(2E)-1-(3,5-Dichloro-2-hydroxyphenyl)-3-(2,4-dimethoxyphenyl)-2-propen-1-one

  • Molecular FormulaC17H14Cl2O4
  • Average mass353.197 Da
  • Monoisotopic mass352.026917 Da
  • ChemSpider ID4868260

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(3,5-Dichlor-2-hydroxyphenyl)-3-(2,4-dimethoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(3,5-Dichloro-2-hydroxyphenyl)-3-(2,4-dimethoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(3,5-Dichloro-2-hydroxyphényl)-3-(2,4-diméthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
2-Propen-1-one, 1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4-dimethoxyphenyl)-, (2E)- [ACD/Index Name]
(E)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
1-(3,5-Dichloro-2-hydroxy-phenyl)-3-(2,4-dimethoxy-phenyl)-propenone
637747-83-2 [RN]

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

ZINC05100010 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 533.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 276.2±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 92.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 5.08
    ACD/BCF (pH 5.5): 3776.60
    ACD/KOC (pH 5.5): 10968.24
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 122.40
    ACD/KOC (pH 7.4): 355.48
    Polar Surface Area: 56 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 260.2±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-009  (Modified Grain method)
    Subcooled liquid VP: 7.55E-008 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):  0.5454
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.092 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 :   5.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.210E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -8.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6010
   Biowin2 (Non-Linear Model)     :   0.2524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9231  (months      )
   Biowin4 (Primary Survey Model) :   3.1792  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3004
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7069
 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):  1.01E-005 Pa (7.55E-008 mm Hg)
  Log Koa (Koawin est  ): 14.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.298 
       Octanol/air (Koa) model:  26.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       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): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8222
      Log Koc:  3.915 

 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 = 2.222 (BCF = 166.7)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.887E+007  hours   (7.864E+005 days)
    Half-Life from Model Lake : 2.059E+008  hours   (8.579E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.00261         1.11         1000       
   Water     4.65            1.44e+003    1000       
   Soil      61.9            2.88e+003    1000       
   Sediment  33.4            1.3e+004     0          
     Persistence Time: 3.86e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement