ChemSpider 2D Image | Methyl (2E)-(3,5-dichloro-4-methoxyphenyl)[5-hydroxy-4-(4-methoxyphenyl)-3-oxo-2(3H)-furanylidene]acetate | C21H16Cl2O7

Methyl (2E)-(3,5-dichloro-4-methoxyphenyl)[5-hydroxy-4-(4-methoxyphenyl)-3-oxo-2(3H)-furanylidene]acetate

  • Molecular FormulaC21H16Cl2O7
  • Average mass451.254 Da
  • Monoisotopic mass450.027313 Da
  • ChemSpider ID9794077

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-(3,5-Dichloro-4-méthoxyphényl)[5-hydroxy-4-(4-méthoxyphényl)-3-oxo-2(3H)-furanylidène]acétate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3,5-dichloro-α-[5-hydroxy-4-(4-methoxyphenyl)-3-oxo-2(3H)-furanylidene]-4-methoxy-, methyl ester, (αE)- [ACD/Index Name]
Methyl (2E)-(3,5-dichloro-4-methoxyphenyl)[5-hydroxy-4-(4-methoxyphenyl)-3-oxo-2(3H)-furanylidene]acetate [ACD/IUPAC Name]
Methyl-(2E)-(3,5-dichlor-4-methoxyphenyl)[5-hydroxy-4-(4-methoxyphenyl)-3-oxo-2(3H)-furanyliden]acetat [German] [ACD/IUPAC Name]
methyl-3',5'-dichloro-4,4'-di-O-methylatromentate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 680.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 365.5±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 109.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 40.21
ACD/KOC (pH 5.5): 247.98
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.28
Polar Surface Area: 91 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 306.3±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-015  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  0.03894
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40508 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.820E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -14.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4241
   Biowin2 (Non-Linear Model)     :   0.1654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9415  (months      )
   Biowin4 (Primary Survey Model) :   3.3467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4471
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7683
 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):  2.04E-010 Pa (1.53E-012 mm Hg)
  Log Koa (Koawin est  ): 20.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+004 
       Octanol/air (Koa) model:  3.44E+007 
   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 =  74.9936 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.712 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 Hrs
   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    :  40.61
      Log Koc:  1.609 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.425 (BCF = 2660)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  4E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.109E+013  hours   (1.296E+012 days)
    Half-Life from Model Lake : 3.392E+014  hours   (1.413E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.000128        2.25         1000       
   Water     4.65            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  30.3            1.3e+004     0          
     Persistence Time: 4.03e+003 hr

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