InChI=1/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2

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Search term: ZOLLIQAKMYWTBR-UHFFFAOYAF
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Inherent Properties, Identifiers and References

ChemSpider ID:	12147
Empirical Formula:	C₁₂H₁₈
Molecular Weight:	162.2713
Nominal Mass:	162 Da
Average Mass:	162.2713 Da
Monoisotopic Mass:	162.140851 Da

Systematic Name:

cyclododeca-1,5,9-triene

SMILES:

C1=CCCC=CCCC=CCC1

InChI:

InChI=1/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2

InChIKey:

ZOLLIQAKMYWTBR-UHFFFAOYAF

Std. InChI:

InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2

Std. InChIKey:

ZOLLIQAKMYWTBR-UHFFFAOYSA-N

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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:	5.50	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.5	ACD/LogD (pH 7.4):	5.5
ACD/BCF (pH 5.5):	8912.5	ACD/BCF (pH 7.4):	8912.5
ACD/KOC (pH 5.5):	23388.34	ACD/KOC (pH 7.4):	23388.34
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:	1.473	Molar Refractivity:	54.15 cm³
Molar Volume:	192.7 cm³	Polarizability:	21.46 10^-24cm³
Surface Tension:	30.9 dyne/cm	Density:	0.841 g/cm³
Flash Point:	87.8 °C	Enthalpy of Vaporization:	45.76 kJ/mol
Boiling Point:	240 °C at 760 mmHg	Vapour Pressure:	0.0602 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.48
    Log Kow (Exper. database match) =  5.50
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0732  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -17 deg C
    BP  (exp database):  240 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3898
       log Kow used: 5.50 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-001  atm-m3/mole
   Group Method:   2.81E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.010E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (exp database)
  Log Kaw used:  1.310  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.6692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8406  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3849
   Biowin6 (MITI Non-Linear Model):   0.3615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3251
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9826
     BioHC Half-Life (days)     :   9.6062

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.37 Pa (0.0703 mm Hg)
  Log Koa (Koawin est  ): 4.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E-007 
       Octanol/air (Koa) model:  3.8E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-005 
       Mackay model           :  2.56E-005 
       Octanol/air (Koa) model:  3.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.0929 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.729 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    60.000000 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.504 Min
   Fraction sorbed to airborne particulates (phi): 1.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6513
      Log Koc:  3.814 

 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 = 3.535 (BCF = 3428)
       log Kow used: 5.50 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0281 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.326  hours
    Half-Life from Model Lake :      121.3  hours   (5.054 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.18  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    68.65  percent
    Total to Air:               26.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0404          0.349        1000       
   Water     10.1            360          1000       
   Soil      57.8            720          1000       
   Sediment  32.1            3.24e+003    0          
     Persistence Time: 577 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12, 0, 0, 6, 0, 0, 0, 0, 6, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.67
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.38
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.30
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Serine Proteases	Thrombin	1ba8	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	TK, thymidine kinase	1kim	0.00