InChI=1/C6H12O/c1-4-5-6(2,3)7-5/h5H,4H2,1-3H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	13843
Empirical Formula:	C₆H₁₂O
Molecular Weight:	100.1589
Nominal Mass:	100 Da
Average Mass:	100.1589 Da
Monoisotopic Mass:	100.088815 Da

Systematic Name:

3-ethyl-2,2-dimethyl-oxirane

SMILES:

O1C(C)(C)C1CC

InChI:

InChI=1/C6H12O/c1-4-5-6(2,3)7-5/h5H,4H2,1-3H3

InChIKey:

OZVWXRGXOYUQEJ-UHFFFAOYAN

Associated Data Sources and Commercial Suppliers

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Names and Synonyms

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

2,3-epoxy-2-methylpentane

2-ETHYL-3,3-DIMETHYLOXIRANE

1192-22-9 [RN]

2-Methyl-2,3-pentylene oxide

5-17-01-00107 (Beilstein Handbook Reference) [Beilstein]

Oxirane, 3-ethyl-2,2-dimethyl-

Pentane, 2,3-epoxy-2-methyl-

Database ID(s)

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

Predicted Properties

LogP:	ACD/LogP: 1.26 XLogP: 1.50 ALOGPS: 1.82	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.25	ACD/LogD (pH 7.4):	1.25
ACD/BCF (pH 5.5):	5.29	ACD/BCF (pH 7.4):	5.29
ACD/KOC (pH 5.5):	114.69	ACD/KOC (pH 7.4):	114.69
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	12.53 Å²
Index of Refraction:	1.404	Molar Refractivity:	29.47 cm³
Molar Volume:	120.2 cm³	Polarizability:	11.68 10^-24cm³
Surface Tension:	26.1 dyne/cm	Density:	0.832 g/cm³
Flash Point:	4.3 °C	Enthalpy of Vaporization:	31.87 kJ/mol
Boiling Point:	92.6 °C at 760 mmHg	Vapour Pressure:	58.1 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  86.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  73.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3858
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8275.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-004  atm-m3/mole
   Group Method:   3.70E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.501E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -1.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1686
   Biowin2 (Non-Linear Model)     :   0.0275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7570  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5463
   Biowin6 (MITI Non-Linear Model):   0.5706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0713
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.4E+003 Pa (70.5 mm Hg)
  Log Koa (Koawin est  ): 3.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E-010 
       Octanol/air (Koa) model:  8.65E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-008 
       Mackay model           :  2.55E-008 
       Octanol/air (Koa) model:  6.92E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2870 E-12 cm3/molecule-sec
      Half-Life =     3.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.85E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.03
      Log Koc:  1.043 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.447E+000  L/mol-sec
  Ka Half-Life at pH 7:      55.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.635 (BCF = 4.32)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.000373 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.592  hours
    Half-Life from Model Lake :      112.2  hours   (4.675 days)

 Removal In Wastewater Treatment:
    Total removal:              16.27  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:               14.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.4            78.1         1000       
   Water     37.3            360          1000       
   Soil      47.2            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 225 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 11, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme;	1o86	0.03
Other Enzymes	AChE, acetylcholinesterase;	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase;	1stw	0.07
Other Enzymes	ALR2, aldose reductase;	1ah3	0.00
Other Enzymes	AmpC, AmpC beta-lactamase;	1xgj	0.00
Nuclear Hormone Receptors	AR, androgen receptor;	1xq2	0.38
Kinases	CDK2, cyclindependent kinase 2;	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase;	1h1d	0.00
Other Enzymes	cyclooxygenase-2	1cx2	0.00
Folate Enzymes	DHFR, dihydrofolate reductase;	3dfr	0.00
Kinases	EGFr, epidermal growth factor receptor;	1m17	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase;	1agw	0.00
Serine Proteases	FXa, factor Xa;	1f0r	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase;	1c2t	0.00
Other Enzymes	GPB, glycogen phosphorylase â;	1a8i	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor;	1m2z	0.06
Other Enzymes	HIVPR, HIV protease;	1hpx	0.01
Other Enzymes	HIVRT, HIV reverse transcriptase;	1rt1	0.00
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase;	1hw8	0.01
Kinases	HSP90, human heat shock protein 90;	1uy6	0.00
Other Enzymes	InhA, enoyl ACP reductase;	1p44	0.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor;	2aa2	0.01
Other Enzymes	NA, neuraminidase;	1a4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein;	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase;	1efy	0.01
Metalloenzymes	PDE5, phosphodiesterase 5;	1xp0	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase;		0.00
Other Enzymes	PNP, purine nucleoside phosphorylase;	1b8o	0.00
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor ç;	1fm9	0.03
Nuclear Hormone Receptors	PR, progesterone receptor;	1sr7	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R;	1mvc	0.03
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase;	1a7a	0.00
Kinases	SRC, tyrosine kinase SRC;	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Kinases	TK, thymidine kinase;	1kim	0.01
Kinases	VEGFr2, vascular endothelial growth factor receptor;	1vr2	0.00