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1-Ethoxyprop-1-ene

ChemSpider ID: 12981
Molecular Formula: C₅H₁₀O
Average mass: 86.132301 Da
Monoisotopic mass: 86.073166 Da
Systematic name

1-Ethoxy-1-propene
SMILES and InChIs

SMILES:

O(C=CC)CC Copied

Std. InChI:

InChI=1S/C5H10O/c1-3-5-6-4-2/h3,5H,4H2,1-2H3 Copied

Std. InChIKey:

XDHOEHJVXXTEDV-UHFFFAOYSA-N Copied
Cite this record
CSID:12981, http://www.chemspider.com/Chemical-Structure.12981.html (accessed 07:36, May 26, 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:	1.549	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.55	ACD/LogD (pH 7.4):	1.55
ACD/BCF (pH 5.5):	8.85	ACD/BCF (pH 7.4):	8.85
ACD/KOC (pH 5.5):	165.74	ACD/KOC (pH 7.4):	165.74
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	9.23 Å²
Index of Refraction:	1.402	Molar Refractivity:	27.016 cm³
Molar Volume:	111.046 cm³	Polarizability:	10.71 10^-24cm³
Surface Tension:	21.0849990844727 dyne/cm	Density:	0.776 g/cm³
Flash Point:	-18.889 °C	Enthalpy of Vaporization:	29.707 kJ/mol
Boiling Point:	68.166 °C at 760 mmHg	Vapour Pressure:	153.106002807617 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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -88.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  161  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  67-76 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9382
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35500 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-002  atm-m3/mole
   Group Method:   5.48E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.945E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -0.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3592
   Biowin2 (Non-Linear Model)     :   0.1619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0002  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5200
   Biowin6 (MITI Non-Linear Model):   0.6124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2986
 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):  2.09E+004 Pa (157 mm Hg)
  Log Koa (Koawin est  ): 1.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-010 
       Octanol/air (Koa) model:  1.08E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-009 
       Mackay model           :  1.15E-008 
       Octanol/air (Koa) model:  8.63E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.6294 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  89.5094 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.612 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.434 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.843750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     9.672 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     4.836 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 8.32E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.106
      Log Koc:  0.909 

 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 = 0.320 (BCF = 2.092)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.00548 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.046  hours
    Half-Life from Model Lake :      89.23  hours   (3.718 days)

 Removal In Wastewater Treatment:
    Total removal:              68.60  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.79  percent
    Total to Air:               67.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.66            0.41         1000       
   Water     88              360          1000       
   Soil      11.1            720          1000       
   Sediment  0.194           3.24e+003    0          
     Persistence Time: 72 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	GR, glucocorticoid receptor	1m2z	0.05
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	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
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Serine Proteases	Thrombin	1ba8	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	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
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	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

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1-Ethoxyprop-1-ene

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1-Ethoxyprop-1-ene

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