InChI=1/C26H19ClO5/c1-16-3-13-22-21(15-16)24(29)26(25(31-22)18-7-9-19(27)10-8-18)32-23(28)14-6-17-4-11-20(30-2)12-5-17/h3-15H,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3343516
Empirical Formula:	C₂₆H₁₉ClO₅
Molecular Weight:	446.8791
Nominal Mass:	446 Da
Average Mass:	446.8791 Da
Monoisotopic Mass:	446.092101 Da

Systematic Name:

2-(4-chlorophenyl)-6-methyl-4-oxo-4H-chromen-3-yl 3-(4-methoxyphenyl)prop-2-enoate

SMILES:

Clc4ccc(C=3Oc1ccc(cc1C(=O)C=3OC(=O)C=Cc2ccc(OC)cc2)C)cc4 Copy

InChI:

InChI=1/C26H19ClO5/c1-16-3-13-22-21(15-16)24(29)26(25(31-22)18-7-9-19(27)10-8-18)32-23(28)14-6-17-4-11-20(30-2)12-5-17/h3-15H,1-2H3 Copy

InChIKey:

JHOFYYJPBNPGLZ-UHFFFAOYAV

Std. InChI:

InChI=1S/C26H19ClO5/c1-16-3-13-22-21(15-16)24(29)26(25(31-22)18-7-9-19(27)10-8-18)32-23(28)14-6-17-4-11-20(30-2)12-5-17/h3-15H,1-2H3 Copy

Std. InChIKey:

JHOFYYJPBNPGLZ-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

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

ACD/LogP:	5.96	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.96	ACD/LogD (pH 7.4):	5.96
ACD/BCF (pH 5.5):	20052.16	ACD/BCF (pH 7.4):	20052.16
ACD/KOC (pH 5.5):	41790.09	ACD/KOC (pH 7.4):	41790.09
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	61.83 Å²
Index of Refraction:	1.655	Molar Refractivity:	120.8 cm³
Molar Volume:	329 cm³	Polarizability:	47.89 10^-24cm³
Surface Tension:	59.3 dyne/cm	Density:	1.35 g/cm³
Flash Point:	216.9 °C	Enthalpy of Vaporization:	91.72 kJ/mol
Boiling Point:	618.7 °C at 760 mmHg	Vapour Pressure:	3.11E-15 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-012  (Modified Grain method)
    Subcooled liquid VP: 7.36E-010 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):  0.005756
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00080268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.432E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  -10.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8519
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9316  (months      )
   Biowin4 (Primary Survey Model) :   3.3301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3854
   Biowin6 (MITI Non-Linear Model):   0.0491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0783
 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):  9.81E-008 Pa (7.36E-010 mm Hg)
  Log Koa (Koawin est  ): 16.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.6 
       Octanol/air (Koa) model:  1.77E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.7427 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 107.4027 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.225 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.195 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   127.050003 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   128.100006 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.216 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.215 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.931E+004
      Log Koc:  4.773 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.262E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.740  years  
  Kb Half-Life at pH 7:      17.398  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.358 (BCF = 2282)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.589E+009  hours   (6.62E+007 days)
    Half-Life from Model Lake : 1.733E+010  hours   (7.222E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  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       0.00139         0.199        1000       
   Water     2               1.44e+003    1000       
   Soil      38.2            2.88e+003    1000       
   Sediment  59.8            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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