InChI=1/C6H12O/c1-4-7-5-6(2)3/h4,6H,1,5H2,2-3H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	7702
Empirical Formula:	C₆H₁₂O
Molecular Weight:	100.1589
Nominal Mass:	100 Da
Average Mass:	100.1589 Da
Monoisotopic Mass:	100.088815 Da

Systematic Name:

1-ethenoxy-2-methyl-propane

SMILES:

O(\C=C)CC(C)C

InChI:

InChI=1/C6H12O/c1-4-7-5-6(2)3/h4,6H,1,5H2,2-3H3

InChIKey:

OZCMOJQQLBXBKI-UHFFFAOYAL

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

1-(ethenyloxy)-2-methylpropane

203-678-8 [EINECS/ELINCS]

2-methyl-1-(vinyloxy)propane

Propane, 1- (ethenyloxy)-2-methyl-

109-53-5 [RN]

2-Methyl-1-vinyloxypropane

4-01-00-02054 (Beilstein Handbook Reference) [Beilstein]

Ether, isobutyl vinyl

Isobutoxyethene

Isobutyl vinyl ether

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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

Predicted Properties

LogP:	ACD/LogP: 1.92 XLogP: 1.90	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.92	ACD/LogD (pH 7.4):	1.92
ACD/BCF (pH 5.5):	16.91	ACD/BCF (pH 7.4):	16.91
ACD/KOC (pH 5.5):	263.51	ACD/KOC (pH 7.4):	263.51
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	9.23 Å²
Index of Refraction:	1.398	Molar Refractivity:	31.27 cm³
Molar Volume:	129.4 cm³	Polarizability:	12.39 10^-24cm³
Surface Tension:	20.9 dyne/cm	Density:	0.773 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	31.01 kJ/mol
Boiling Point:	83 °C at 760 mmHg	Vapour Pressure:	85.6 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -88.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  85.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -112 deg C
    BP  (exp database):  83 deg C
    VP  (exp database):  5.95E+01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3251
       log Kow used: 1.82 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3000 mg/L (20 deg C)
        Exper. Ref:  HORT,EV (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9396.2 mg/L
    Wat Sol (Exper. database match) =  3000.00
       Exper. Ref:  HORT,EV (1978)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-002  atm-m3/mole
   Group Method:   1.34E-002  atm-m3/mole
   Exper Database: 2.61E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.474E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -0.972  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3525
   Biowin2 (Non-Linear Model)     :   0.1367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9692  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4338
   Biowin6 (MITI Non-Linear Model):   0.4953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0593
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.93E+003 Pa (59.5 mm Hg)
  Log Koa (Koawin est  ): 2.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E-010 
       Octanol/air (Koa) model:  1.52E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-008 
       Mackay model           :  3.03E-008 
       Octanol/air (Koa) model:  1.22E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3224 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.656 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 2.2E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.53
      Log Koc:  1.098 

 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 = 0.703 (BCF = 5.041)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.00261 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.246  hours
    Half-Life from Model Lake :      97.51  hours   (4.063 days)

 Removal In Wastewater Treatment:
    Total removal:              51.81  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.19  percent
    Total to Air:               50.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.93            4.54         1000       
   Water     66.9            360          1000       
   Soil      27.9            720          1000       
   Sediment  0.198           3.24e+003    0          
     Persistence Time: 97.6 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 7, 0, 2, 3, 0, 0, 0, 0, 2, 0, 0, 0

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