InChI=1/C13H10/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-8H,9H2

Advertisements

1 hit(s) found in 0.09 seconds
Search term: XDJOIMJURHQYDW-UHFFFAOYAK
Found by InChIKey (full match)

Please login to be able to add spectra, identifiers, links and publications.

Comments
Image
Spectrum
CIF
Identifier
Description
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Enter PubMed Id in the text box below. Use lookup button to fetch PubMed record. Click OK to accept, Cancel to reject fetch result.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

ChemSpider ID:	8795
Empirical Formula:	C₁₃H₁₀
Molecular Weight:	166.2185
Nominal Mass:	166 Da
Average Mass:	166.2185 Da
Monoisotopic Mass:	166.07825 Da

Systematic Name:

1H-phenalene

SMILES:

c3c1cccc2\C=C/Cc(c12)cc3

InChI:

InChI=1/C13H10/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-8H,9H2

InChIKey:

XDJOIMJURHQYDW-UHFFFAOYAK

Std. InChI:

InChI=1S/C13H10/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-8H,9H2

Std. InChIKey:

XDJOIMJURHQYDW-UHFFFAOYSA-N

License

Wikipedia Article(s)

Phenalene is a polycyclic aromatic hydrocarbon (PAH). Like many PAHs, it is an atmospheric pollutant formed during the combustion of fossil fuels. Read more... or Edit at Wikipedia...

Associated Data Sources and Commercial Suppliers

Filter

Patents

PubMed Articles

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1H-phenalene

203-80-5 [RN]

205-907-7 [EINECS/ELINCS]

1858040 [Beilstein]

1H-benzonaphthene

perinaphthene

phenalene

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	4.17	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.17	ACD/LogD (pH 7.4):	4.17
ACD/BCF (pH 5.5):	864.31	ACD/BCF (pH 7.4):	864.31
ACD/KOC (pH 5.5):	4402.2	ACD/KOC (pH 7.4):	4402.2
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:	1.691	Molar Refractivity:	55.87 cm³
Molar Volume:	145.9 cm³	Polarizability:	22.14 10^-24cm³
Surface Tension:	50.3 dyne/cm	Density:	1.139 g/cm³
Flash Point:	150.7 °C	Enthalpy of Vaporization:	53.55 kJ/mol
Boiling Point:	316.4 °C at 760 mmHg	Vapour Pressure:	0.000765 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00131  (Modified Grain method)
    Subcooled liquid VP: 0.00299 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):  0.8235
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.479E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -2.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7231
   Biowin2 (Non-Linear Model)     :   0.7730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7570  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2236
   Biowin6 (MITI Non-Linear Model):   0.1652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0053
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6646
     BioHC Half-Life (days)     :  46.1907

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.399 Pa (0.00299 mm Hg)
  Log Koa (Koawin est  ): 6.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-006 
       Octanol/air (Koa) model:  1.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000272 
       Mackay model           :  0.000602 
       Octanol/air (Koa) model:  8.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6673 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.385 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000437 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 2.709 (BCF = 511.7)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.000155 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.186  hours
    Half-Life from Model Lake :      175.6  hours   (7.316 days)

 Removal In Wastewater Treatment:
    Total removal:              54.53  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.76  percent
    Total to Air:                3.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.15            1.17         1000       
   Water     18.4            360          1000       
   Soil      75.4            720          1000       
   Sediment  6.04            3.24e+003    0          
     Persistence Time: 458 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10, 0, 0, 13, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.93
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.75
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.73
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.12
Other Enzymes	HIVPR, HIV protease	1hpx	0.11
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.07
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.03
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	P38 MAP, P38 mitogen activated protein	1kv2	0.02
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.02
Other Enzymes	ALR2, aldose reductase	1ah3	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
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	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
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	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
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00