InChI=1/C21H10F10Si/c1-32(8-7-9-5-3-2-4-6-9,20-16(28)12(24)10(22)13(25)17(20)29)21-18(30)14(26)11(23)15(27)19(21)31/h2-8H,1H3/b8-7+

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Search term: LSEKWRXKEDQDOH-BQYQJAHWBJ
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Inherent Properties, Identifiers and References

ChemSpider ID:	4879050
Empirical Formula:	C₂₁H₁₀F₁₀Si
Molecular Weight:	480.3736
Nominal Mass:	480 Da
Average Mass:	480.3736 Da
Monoisotopic Mass:	480.039208 Da

Systematic Name:

methyl-bis(2,3,4,5,6-pentafluorophenyl)-styryl-silane

SMILES:

Fc1c(F)c(F)c(F)c(F)c1[Si](c2c(F)c(F)c(F)c(F)c2F)(\C=C\c3ccccc3)C

InChI:

InChI=1/C21H10F10Si/c1-32(8-7-9-5-3-2-4-6-9,20-16(28)12(24)10(22)13(25)17(20)29)21-18(30)14(26)11(23)15(27)19(21)31/h2-8H,1H3/b8-7+

InChIKey:

LSEKWRXKEDQDOH-BQYQJAHWBJ

Std. InChI:

InChI=1S/C21H10F10Si/c1-32(8-7-9-5-3-2-4-6-9,20-16(28)12(24)10(22)13(25)17(20)29)21-18(30)14(26)11(23)15(27)19(21)31/h2-8H,1H3/b8-7+

Std. InChIKey:

LSEKWRXKEDQDOH-BQYQJAHWSA-N

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ACD/Labs Predicted Properties

ACD/LogP:	7.77	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	7.77	ACD/LogD (pH 7.4):	7.77
ACD/BCF (pH 5.5):	475397.91	ACD/BCF (pH 7.4):	475397.91
ACD/KOC (pH 5.5):	402911.22	ACD/KOC (pH 7.4):	402911.22
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	0 Å²
Index of Refraction:	1.511	Molar Refractivity:	99.85 cm³
Molar Volume:	333 cm³	Polarizability:	39.58 10^-24cm³
Surface Tension:	32 dyne/cm	Density:	1.44 g/cm³
Flash Point:	189.7 °C	Enthalpy of Vaporization:	61.44 kJ/mol
Boiling Point:	390 °C at 760 mmHg	Vapour Pressure:	6.15E-06 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  9.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-006  (Modified Grain method)
    Subcooled liquid VP: 5.43E-005 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):  7.092e-006
       log Kow used: 9.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040756 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.948E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.52  (KowWin est)
  Log Kaw used:  -2.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -7.4530
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -1.9098  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4893
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3505
 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):  0.00724 Pa (5.43E-005 mm Hg)
  Log Koa (Koawin est  ): 11.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000414 
       Octanol/air (Koa) model:  0.112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0147 
       Mackay model           :  0.0321 
       Octanol/air (Koa) model:  0.9 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2560 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.8560 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.166 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.920 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.643E+008
      Log Koc:  8.561 

 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 = 1.358 (BCF = 22.82)
       log Kow used: 9.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.000177 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.486  hours
    Half-Life from Model Lake :      287.3  hours   (11.97 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0159          3.72         1000       
   Water     0.752           4.32e+003    1000       
   Soil      39.1            8.64e+003    1000       
   Sediment  60.1            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 5, 0, 2, 18, 0, 0, 0, 2, 30, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.99
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.99
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.98
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.93
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.89
Kinases	SRC, tyrosine kinase SRC	2src	0.81
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.50
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.45
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.44
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.35
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.09
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.07
Serine Proteases	FXa, factor Xa	1f0r	0.05
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.03
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.02
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	ALR2, aldose reductase	1ah3	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Serine Proteases	Thrombin	1ba8	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00