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- Non-standard isotope

Hexakis[(³H₃)methyl]benzene

ChemSpider ID: 121830
Molecular Formula: C₁₂¹H₁₈
Average mass: 162.269302 Da
Monoisotopic mass: 162.140854 Da
Systematic name

Hexakis[(³H₃)methyl]benzene
SMILES and InChIs

SMILES:

Cc1c(c(c(c(c1C)C)C)C)C Copied

Std. InChI:

InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3/i1H3,2H3,3H3,4H3,5H3,6H3 Copied

Std. InChIKey:

YUWFEBAXEOLKSG-JWKYYHOESA-N Copied
Cite this record
CSID:121830, http://www.chemspider.com/Chemical-Structure.121830.html (accessed 06:19, May 25, 2013) Copied

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

ACD/LogP:		# of Rule of 5 Violations:
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:		#H bond donors:
#Freely Rotating Bonds:		Polar Surface Area:	Å²
Index of Refraction:	1.502	Molar Refractivity:	55.202 cm³
Molar Volume:	187.084 cm³	Polarizability:	21.884 10^-24cm³
Surface Tension:	28.7320003509521 dyne/cm	Density:	0.867 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	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) =  5.28
    Log Kow (Exper. database match) =  5.11
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000464  (Modified Grain method)
    MP  (exp database):  166.5 deg C
    BP  (exp database):  263.4 deg C
    VP  (exp database):  8.60E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0216 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.89
       log Kow used: 5.11 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.235 mg/L (25 deg C)
        Exper. Ref:  WASIK,SP ET AL (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9594 mg/L
    Wat Sol (Exper. database match) =  0.23
       Exper. Ref:  WASIK,SP ET AL (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-003  atm-m3/mole
   Group Method:   8.10E-003  atm-m3/mole
   Exper Database: 7.81E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.428E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (exp database)
  Log Kaw used:  -1.496  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.606
      Log Koa (experimental database):  6.310

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9983
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3915  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2024  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4781
   Biowin6 (MITI Non-Linear Model):   0.4217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3945
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6272
     BioHC Half-Life (days)     :   4.2388

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.88 Pa (0.0216 mm Hg)
  Log Koa (Exp database): 6.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-006 
       Octanol/air (Koa) model:  5.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.76E-005 
       Mackay model           :  8.33E-005 
       Octanol/air (Koa) model:  4.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.7217 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3380
      Log Koc:  3.529 

 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 = 3.235 (BCF = 1717)
       log Kow used: 5.11 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000781 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.255  hours
    Half-Life from Model Lake :      131.4  hours   (5.476 days)

 Removal In Wastewater Treatment:
    Total removal:              82.49  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    77.63  percent
    Total to Air:                4.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.22            3.97         1000       
   Water     7.25            900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  21              8.1e+003     0          
     Persistence Time: 1.2e+003 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	0.41
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.19
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.05
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.04
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	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	CDK2, cyclindependent kinase 2	1ckp	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Metalloenzymes	ADA, adenosine deaminase	1stw	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
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	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	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	TK, thymidine kinase	1kim	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
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00

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Hexakis[(³H₃)methyl]benzene

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Std. InChI:

Std. InChIKey:

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Hexakis[(3H3)methyl]benzene

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Hexakis[(³H₃)methyl]benzene