InChI=1/C3H6O/c1-3-4-2/h3H,1H2,2H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	7573
Empirical Formula:	C₃H₆O
Molecular Weight:	58.0791
Nominal Mass:	58 Da
Average Mass:	58.0791 Da
Monoisotopic Mass:	58.041865 Da

Systematic Name:

methoxyethylene

SMILES:

O(\C=C)C

InChI:

InChI=1/C3H6O/c1-3-4-2/h3H,1H2,2H3

InChIKey:

XJRBAMWJDBPFIM-UHFFFAOYAM

Original Reference(s)

Data Source	External ID(s)
ChemDB	5067569
ChemIDplus	000107255, 009011169, 025087063, 025119680, 025153406, 026300196, 068610980, 052229502, 063766461, 062386952, 009003092
DiscoveryGate	7861, 62708, 257015, 6506400, 5474601, 6441453
DTP/NCI	84651, 79367, 79368, 79369, 130566, 130567, 130568, 130569, 79370, 79371
EINECS	N/A
EPA DSSTox	443_HPVCSI_v2c
Journal of Heterocyclic Chemistry	19800929_X08
LeadScope	LS-67872
NIST	888213420
NIST Chemistry WebBook	888213420
NMRShiftDB	10015832
PubChem	7861
Sigma-Aldrich	182729_ALDRICH
Single Depositions	methyl vinyl ether
Thomson Pharma	00519978, 00065322, 01477856

Names and Synonyms

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

203-475-4 [EINECS/ELINCS]

ethenyl methyl ether

107-25-5 [RN]

132697-29-1 [RN]

1-Methoxyethylene

51109-47-8 [RN]

56258-15-2 [RN]

9003-09-2 [RN]

Agrisynth MVE

EINECS 203-475-4

More...

Database ID(s)

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

182729_ALDRICH

CCRIS 8972

HSDB 1033

NSC 137646

UN1087

Predicted Properties

LogP:	ACD/LogP: 0.51 XLogP: 0.80	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.51	ACD/LogD (pH 7.4):	0.51
ACD/BCF (pH 5.5):	1.43	ACD/BCF (pH 7.4):	1.43
ACD/KOC (pH 5.5):	45.05	ACD/KOC (pH 7.4):	45.05
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	9.23 Å²
Index of Refraction:	1.357	Molar Refractivity:	17.41 cm³
Molar Volume:	79.5 cm³	Polarizability:	6.9 10^-24cm³
Surface Tension:	16.4 dyne/cm	Density:	0.73 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	24.36 kJ/mol
Boiling Point:	5.5 °C at 760 mmHg	Vapour Pressure:	1500 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  18.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -115.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -122 deg C
    BP  (exp database):  5.5 deg C
    VP  (exp database):  1.32E+03 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.985e+004
       log Kow used: 0.42 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.5e+004 mg/L (20 deg C)
        Exper. Ref:  HORT,EV (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3277e+005 mg/L
    Wat Sol (Exper. database match) =  15000.00
       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 :   5.73E-003  atm-m3/mole
   Group Method:   4.15E-003  atm-m3/mole
   Exper Database: 6.71E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.704E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -0.562  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  0.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3725
   Biowin2 (Non-Linear Model)     :   0.2235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0621  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7542  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5598
   Biowin6 (MITI Non-Linear Model):   0.6999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2787
 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):  1.76E+005 Pa (1.32E+003 mm Hg)
  Log Koa (Koawin est  ): 0.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-011 
       Octanol/air (Koa) model:  2.36E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-010 
       Mackay model           :  1.36E-009 
       Octanol/air (Koa) model:  1.88E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0196 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.665 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): 9.9E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.383
      Log Koc:  0.377 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.00671 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.8442  hours   (50.65 min)
    Half-Life from Model Lake :      73.11  hours   (3.046 days)

 Removal In Wastewater Treatment:
    Total removal:              72.67  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.67  percent
    Total to Air:               71.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.91            6.16         1000       
   Water     84.8            360          1000       
   Soil      6.1             720          1000       
   Sediment  0.159           3.24e+003    0          
     Persistence Time: 74.3 hr

SimBioSys LASSO

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

Category	Target	PDB Code	LASSO Score
Other Enzymes	ALR2, aldose reductase	1ah3	0.23
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVPR, HIV protease	1hpx	0.03
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.03
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.02
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.02
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Thrombin	1ba8	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00