InChI=1/C27H18/c1-5-13-22-18(9-1)19-10-2-6-14-23(19)26(22)17-27-24-15-7-3-11-20(24)21-12-4-8-16-25(21)27/h1-17,26H

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Search term: WKCIUCNUYMTPPC-UHFFFAOYAT
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Inherent Properties, Identifiers and References

ChemSpider ID:	2080507
Empirical Formula:	C₂₇H₁₈
Molecular Weight:	342.4318
Nominal Mass:	342 Da
Average Mass:	342.4318 Da
Monoisotopic Mass:	342.140851 Da

Systematic Name:

9-(9H-fluoren-9-ylmethylene)fluorene

SMILES:

c1cccc3c1c2c(cccc2)C3\C=C6/c4ccccc4c5ccccc56

InChI:

InChI=1/C27H18/c1-5-13-22-18(9-1)19-10-2-6-14-23(19)26(22)17-27-24-15-7-3-11-20(24)21-12-4-8-16-25(21)27/h1-17,26H

InChIKey:

WKCIUCNUYMTPPC-UHFFFAOYAT

Std. InChI:

InChI=1S/C27H18/c1-5-13-22-18(9-1)19-10-2-6-14-23(19)26(22)17-27-24-15-7-3-11-20(24)21-12-4-8-16-25(21)27/h1-17,26H

Std. InChIKey:

WKCIUCNUYMTPPC-UHFFFAOYSA-N

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Names and Synonyms

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9-(9H-fluoren-9-ylidenmethyl)-9H-fluorene

ACD/Labs Predicted Properties

ACD/LogP:	8.72	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	0 Å²
Index of Refraction:	1.766	Molar Refractivity:	111.83 cm³
Molar Volume:	269.9 cm³	Polarizability:	44.33 10^-24cm³
Surface Tension:	63.1 dyne/cm	Density:	1.268 g/cm³
Flash Point:	279.8 °C	Enthalpy of Vaporization:	79.21 kJ/mol
Boiling Point:	544.3 °C at 760 mmHg	Vapour Pressure:	2.36E-11 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-010  (Modified Grain method)
    Subcooled liquid VP: 1.88E-008 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):  0.0004655
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5582e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.771E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -5.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6392
   Biowin2 (Non-Linear Model)     :   0.2181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1787
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8457
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.1139
     BioHC Half-Life (days)     : 129.9963

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.51E-006 Pa (1.88E-008 mm Hg)
  Log Koa (Koawin est  ): 12.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2 
       Octanol/air (Koa) model:  0.491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.6634 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.250 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.712E+007
      Log Koc:  7.757 

 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 = 4.679 (BCF = 4.776e+004)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7037  hours   (293.2 days)
    Half-Life from Model Lake : 7.692E+004  hours   (3205 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.00248         0.157        1000       
   Water     2.1             900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69.1            8.1e+003     0          
     Persistence Time: 3.03e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 16, 0, 1, 25, 0, 0, 0, 1, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.73
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.73
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.71
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.14
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.07
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.07
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.04
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00