InChI=1/C23H14Cl2O4/c24-16-7-6-15(19(25)11-16)10-22-23(27)18-9-8-17(12-21(18)29-22)28-13-20(26)14-4-2-1-3-5-14/h1-12H,13H2/b22-10-

Inherent Properties, Identifiers and References

ChemSpider ID:	4881107
Empirical Formula:	C₂₃H₁₄Cl₂O₄
Molecular Weight:	425.2609
Nominal Mass:	424 Da
Average Mass:	425.2609 Da
Monoisotopic Mass:	424.026914 Da

Systematic Name:

(2Z)-2-[(2,4-dichlorophenyl)methylidene]-6-(2-oxo-2-phenylethoxy)-1-benzofuran-3(2H)-one

SMILES:

Clc1ccc(c(Cl)c1)\C=C4/Oc3cc(OCC(=O)c2ccccc2)ccc3C4=O Copy

InChI:

InChI=1/C23H14Cl2O4/c24-16-7-6-15(19(25)11-16)10-22-23(27)18-9-8-17(12-21(18)29-22)28-13-20(26)14-4-2-1-3-5-14/h1-12H,13H2/b22-10- Copy

InChIKey:

ZRUUECCBVGJRBC-YVNNLAQVBQ

Std. InChI:

InChI=1S/C23H14Cl2O4/c24-16-7-6-15(19(25)11-16)10-22-23(27)18-9-8-17(12-21(18)29-22)28-13-20(26)14-4-2-1-3-5-14/h1-12H,13H2/b22-10- Copy

Std. InChIKey:

ZRUUECCBVGJRBC-YVNNLAQVSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	5.44	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.44	ACD/LogD (pH 7.4):	5.44
ACD/BCF (pH 5.5):	7977.34	ACD/BCF (pH 7.4):	7977.34
ACD/KOC (pH 5.5):	21604.31	ACD/KOC (pH 7.4):	21604.31
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.678	Molar Refractivity:	112.26 cm³
Molar Volume:	297.6 cm³	Polarizability:	44.5 10^-24cm³
Surface Tension:	59.7 dyne/cm	Density:	1.428 g/cm³
Flash Point:	237.3 °C	Enthalpy of Vaporization:	93.76 kJ/mol
Boiling Point:	634.4 °C at 760 mmHg	Vapour Pressure:	5.35E-16 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-011  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  0.02783
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.358E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -9.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5858
   Biowin2 (Non-Linear Model)     :   0.1582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7070  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0182  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2312
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2753
 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):  3.65E-007 Pa (2.74E-009 mm Hg)
  Log Koa (Koawin est  ): 15.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21 
       Octanol/air (Koa) model:  403 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.6880 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.95E+004
      Log Koc:  4.290 

 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 = 2.864 (BCF = 730.6)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.542E+008  hours   (6.425E+006 days)
    Half-Life from Model Lake : 1.682E+009  hours   (7.009E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.00222         0.772        1000       
   Water     1.87            4.32e+003    1000       
   Soil      59.6            8.64e+003    1000       
   Sediment  38.5            3.89e+004    0          
     Persistence Time: 9.59e+003 hr

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