InChI=1/C24H18O6/c1-15-5-11-18-20(14-15)29-23(19-4-3-13-28-19)24(22(18)26)30-21(25)12-8-16-6-9-17(27-2)10-7-16/h3-14H,1-2H3

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Search term: UPRCSHWHCMGHPN-UHFFFAOYAQ
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Inherent Properties, Identifiers and References

ChemSpider ID:	2817002
Empirical Formula:	C₂₄H₁₈O₆
Molecular Weight:	402.3961
Nominal Mass:	402 Da
Average Mass:	402.3961 Da
Monoisotopic Mass:	402.110338 Da

Systematic Name:

[2-(2-furyl)-7-methyl-4-oxo-chromen-3-yl] 3-(4-methoxyphenyl)prop-2-enoate

SMILES:

O=C2c4c(O/C(=C2/OC(=O)C=Cc1ccc(OC)cc1)c3occc3)cc(cc4)C

InChI:

InChI=1/C24H18O6/c1-15-5-11-18-20(14-15)29-23(19-4-3-13-28-19)24(22(18)26)30-21(25)12-8-16-6-9-17(27-2)10-7-16/h3-14H,1-2H3

InChIKey:

UPRCSHWHCMGHPN-UHFFFAOYAQ

Std. InChI:

Std. InChIKey:

Associated Data Sources and Commercial Suppliers

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ACD/Labs Predicted Properties

ACD/LogP:	4.23	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.23	ACD/LogD (pH 7.4):	4.23
ACD/BCF (pH 5.5):	963.44	ACD/BCF (pH 7.4):	963.44
ACD/KOC (pH 5.5):	4757.97	ACD/KOC (pH 7.4):	4757.97
#H bond acceptors:	6	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	74.97 Å²
Index of Refraction:	1.64	Molar Refractivity:	108.46 cm³
Molar Volume:	300.7 cm³	Polarizability:	42.99 10^-24cm³
Surface Tension:	58.3 dyne/cm	Density:	1.33 g/cm³
Flash Point:	308.8 °C	Enthalpy of Vaporization:	87.65 kJ/mol
Boiling Point:	586.9 °C at 760 mmHg	Vapour Pressure:	9.31E-14 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-011  (Modified Grain method)
    Subcooled liquid VP: 7.29E-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):  0.134
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038851 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 :   7.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.177E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -9.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0555
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2365  (months      )
   Biowin4 (Primary Survey Model) :   3.5596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5033
   Biowin6 (MITI Non-Linear Model):   0.1706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5806
 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):  9.72E-007 Pa (7.29E-009 mm Hg)
  Log Koa (Koawin est  ): 14.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09 
       Octanol/air (Koa) model:  99.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.6743 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 171.3343 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.761 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.749 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.550000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    12.600000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.381 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.273E+004
      Log Koc:  4.515 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.470E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.494  years  
  Kb Half-Life at pH 7:      14.945  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.377 (BCF = 238.1)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.581E+008  hours   (6.586E+006 days)
    Half-Life from Model Lake : 1.724E+009  hours   (7.185E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.00395         0.928        1000       
   Water     6.32            1.44e+003    1000       
   Soil      70.2            2.88e+003    1000       
   Sediment  23.4            1.3e+004     0          
     Persistence Time: 3.23e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 1, 0, 0, 6, 3, 0, 0, 0, 3, 9, 3, 2, 21, 3, 1, 0, 2, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.68
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Serine Proteases	Thrombin	1ba8	0.01
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00