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Decalin

ChemSpider ID: 6777
Molecular Formula: C₁₀H₁₈
Average mass: 138.249893 Da
Monoisotopic mass: 138.140854 Da
Systematic name

Decahydronaphthalene
SMILES and InChIs

SMILES:

C1CCC2CCCCC2C1 Copied

Std. InChI:

InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2 Copied

Std. InChIKey:

NNBZCPXTIHJBJL-UHFFFAOYSA-N Copied
Cite this record
CSID:6777, http://www.chemspider.com/Chemical-Structure.6777.html (accessed 05:58, May 20, 2013) Copied

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

Decalin [Wiki]

91-17-8 [RN]

decahydronaphthalene [Wiki] [ACD/IUPAC Name]

L66TJ [WLN]

naphthalene, decahydro- [ACD/Index Name]

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

124-18-5, 91-17-8

2/7/493

202-046-9 [EINECS]

3-05-00-00245 (Beilstein Handbook Reference) [Beilstein]

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

294772_SIAL [DBID]

456446_SIAL [DBID]

AC-907/25014194 [DBID]

AI3-01256 [DBID]

AI3-21308 [DBID]

AIDS223877 [DBID]

AIDS-223877 [DBID]

BRN 0878165 [DBID]

CCRIS 2947 [DBID]

CCRIS 3410 [DBID]

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Properties

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

<-45 deg C (<-45 °C) Alfa Aesar

-125 C (-125 °C) Oxford University Chemical Safety Data

Experimental Boiling Point:

189-191 deg C (189-191 °C) Alfa Aesar

190 C (190 °C) Oxford University Chemical Safety Data

Experimental Flash Point:

57 deg C (57 °C) Alfa Aesar

(Colorless, Liquid) Alfa Aesar

58 C (58 °C) Oxford University Chemical Safety Data

Experimental Refraction Index:

1.475 Alfa Aesar

Miscellaneous

Appearance:

colourless liquid Oxford University Chemical Safety Data

Stability:

Stable. Incompatible with oxidizing agents. Combustible.May form explosive peroxides. Heat and lightaccelerate peroxide formation. Oxford University Chemical Safety Data

Toxicity:

ORL-RAT LD50 4170 mg kg-1, SKN-RBT LD50 6 mg kg-1 (?) Oxford University Chemical Safety Data

Safety:

DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar

Safety glasses, adequate ventilation. Oxford University Chemical Safety Data

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	4.815	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.82	ACD/LogD (pH 7.4):	4.82
ACD/BCF (pH 5.5):	2687.63	ACD/BCF (pH 7.4):	2687.63
ACD/KOC (pH 5.5):	9916.04	ACD/KOC (pH 7.4):	9916.04
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:	1.47	Molar Refractivity:	44.17 cm³
Molar Volume:	158.427 cm³	Polarizability:	17.51 10^-24cm³
Surface Tension:	29.4720001220703 dyne/cm	Density:	0.873 g/cm³
Flash Point:	57.222 °C	Enthalpy of Vaporization:	40.96 kJ/mol
Boiling Point:	190.879 °C at 760 mmHg	Vapour Pressure:	0.735000014305115 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.942  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -30.3 deg C
    BP  (exp database):  187.3 deg C
    VP  (exp database):  1.22E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.448
       log Kow used: 4.20 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.889 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5307 mg/L
    Wat Sol (Exper. database match) =  0.89
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-001  atm-m3/mole
   Group Method:   1.28E-001  atm-m3/mole
   Exper Database: 4.70E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.658E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  1.284  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6817
   Biowin2 (Non-Linear Model)     :   0.7399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8936  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4835
   Biowin6 (MITI Non-Linear Model):   0.5418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0451
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8360
     BioHC Half-Life (days)     :  68.5542

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  163 Pa (1.22 mm Hg)
  Log Koa (Koawin est  ): 2.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-008 
       Octanol/air (Koa) model:  2.02E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-007 
       Mackay model           :  1.48E-006 
       Octanol/air (Koa) model:  1.62E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5246 E-12 cm3/molecule-sec
      Half-Life =     0.577 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1837
      Log Koc:  3.264 

 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 = 2.531 (BCF = 339.8)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.47 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.201  hours
    Half-Life from Model Lake :      111.7  hours   (4.654 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.55  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    23.34  percent
    Total to Air:               76.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11              12.6         1000       
   Water     55              360          1000       
   Soil      23.2            720          1000       
   Sediment  10.8            3.24e+003    0          
     Persistence Time: 111 hr

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.99
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.73
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.44
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.34
Metalloenzymes	ADA, adenosine deaminase	1stw	0.15
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.04
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.02
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Kinases	TK, thymidine kinase	1kim	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	NA, neuraminidase	1a4g	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
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00

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Decalin

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Decalin

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