ChemSpider 2D Image | Dimethyl 2,2'-{(2-oxo-1,3-cyclopentanediylidene)bis[(E)methylylidene-2,1-phenyleneoxy]}diacetate | C25H24O7

Dimethyl 2,2'-{(2-oxo-1,3-cyclopentanediylidene)bis[(E)methylylidene-2,1-phenyleneoxy]}diacetate

  • Molecular FormulaC25H24O7
  • Average mass436.454 Da
  • Monoisotopic mass436.152191 Da
  • ChemSpider ID4560751

  • Double-bond stereo - Double-bond stereo

More details:

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

2,2'-{(2-Oxo-1,3-cyclopentanediylidène)bis[(E)méthylylidène-2,1-phénylèneoxy]}diacétate de diméthyle [French] [ACD/IUPAC Name]
Acetic acid, 2,2'-[(2-oxo-1,3-cyclopentanediylidene)bis[(E)methylidyne-2,1-phenyleneoxy]]bis-, dimethyl ester [ACD/Index Name]
Dimethyl 2,2'-{(2-oxo-1,3-cyclopentanediylidene)bis[(E)methylylidene-2,1-phenyleneoxy]}diacetate [ACD/IUPAC Name]
Dimethyl-2,2'-{(2-oxo-1,3-cyclopentandiyliden)bis[(E)methylyliden-2,1-phenylenoxy]}diacetat [German] [ACD/IUPAC Name]
491581-01-2 [RN]
dimethyl 2,2'-((((1E,1'E)-(2-oxocyclopentane-1,3-diylidene)bis(methanylylidene))bis(2,1-phenylene))bis(oxy))diacetate
methyl [2-({3-[2-(2-methoxy-2-oxoethoxy)benzylidene]-2-oxocyclopentylidene}methyl)phenoxy]acetate
methyl 2-[2-[(E)-[(3E)-3-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-oxocyclopentylidene]methyl]phenoxy]acetate
ZUWPJAYGNODVPR-IWGRKNQJSA-N

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

AN-655/41064039 [DBID]
ZINC08397801 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 618.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.7±3.0 kJ/mol
    Flash Point: 266.2±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 119.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 509.67
    ACD/KOC (pH 5.5): 3016.34
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 509.67
    ACD/KOC (pH 7.4): 3016.34
    Polar Surface Area: 88 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 341.8±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-011  (Modified Grain method)
    Subcooled liquid VP: 6.56E-009 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):  0.4284
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.558E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -11.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1588
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8080  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8266
   Biowin6 (MITI Non-Linear Model):   0.6650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1138
 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):  8.75E-007 Pa (6.56E-009 mm Hg)
  Log Koa (Koawin est  ): 16.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43 
       Octanol/air (Koa) model:  3.6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.7024 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.203 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5241
      Log Koc:  3.719 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.905E+000  L/mol-sec
  Kb Half-Life at pH 8:      21.620  hours  
  Kb Half-Life at pH 7:       9.008  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.570 (BCF = 371.4)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.118E+010  hours   (1.716E+009 days)
    Half-Life from Model Lake : 4.493E+011  hours   (1.872E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       3.95e-005       0.71         1000       
   Water     10.6            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  4.46            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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