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4,4-dimethylpent-2-yne

ChemSpider ID: 120539
Molecular Formula: C₇H₁₂
Average mass: 96.170197 Da
Monoisotopic mass: 96.093903 Da
Systematic name

4,4-Dimethyl-2-pentyne
SMILES and InChIs

SMILES:

C(#CC(C)(C)C)C Copied

Std. InChI:

InChI=1S/C7H12/c1-5-6-7(2,3)4/h1-4H3 Copied

Std. InChIKey:

FOALCTWKQSWRST-UHFFFAOYSA-N Copied
Cite this record
CSID:120539, http://www.chemspider.com/Chemical-Structure.120539.html (accessed 10:50, May 25, 2013) Copied

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Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Boiling Point:

82 deg C (82 °C) Alfa Aesar

Experimental Flash Point:

-10 deg C (-10 °C) Alfa Aesar

(Colorless, Liquid) Alfa Aesar

Experimental Refraction Index:

1.4085 Alfa Aesar

Miscellaneous

Safety:

DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar

FLAMMABLE / HARMFUL Alfa Aesar

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

ACD/LogP:	2.744	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.74	ACD/LogD (pH 7.4):	2.74
ACD/BCF (pH 5.5):	71.70	ACD/BCF (pH 7.4):	71.70
ACD/KOC (pH 5.5):	740.94	ACD/KOC (pH 7.4):	740.94
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:	1.423	Molar Refractivity:	32.45 cm³
Molar Volume:	127.436 cm³	Polarizability:	12.864 10^-24cm³
Surface Tension:	24.6299991607666 dyne/cm	Density:	0.755 g/cm³
Flash Point:	-9.468 °C	Enthalpy of Vaporization:	31.012 kJ/mol
Boiling Point:	83 °C at 760 mmHg	Vapour Pressure:	85.5609970092773 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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  89.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  66.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  104.8
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  636.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.993E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  0.013  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5178
   Biowin2 (Non-Linear Model)     :   0.4800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7745  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4953
   Biowin6 (MITI Non-Linear Model):   0.5562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1836
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7768
     BioHC Half-Life (days)     :   5.9807

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.48E+003 Pa (63.6 mm Hg)
  Log Koa (Koawin est  ): 2.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-010 
       Octanol/air (Koa) model:  2.12E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-008 
       Mackay model           :  2.83E-008 
       Octanol/air (Koa) model:  1.7E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6378 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.644 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.05E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.2
      Log Koc:  2.251 

 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 = 1.574 (BCF = 37.45)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.0252 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.023  hours
    Half-Life from Model Lake :      93.39  hours   (3.891 days)

 Removal In Wastewater Treatment:
    Total removal:              90.88  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.55  percent
    Total to Air:               88.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.38            9.28         1000       
   Water     62              360          1000       
   Soil      27.7            720          1000       
   Sediment  0.944           3.24e+003    0          
     Persistence Time: 99.8 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	AR, androgen receptor	1xq2	0.43
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.42
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.34
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
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
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.02
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	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
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	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
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

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4,4-dimethylpent-2-yne

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4,4-dimethylpent-2-yne

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