InChI=1/C6H8O2/c1-3-4-5-6(7)8-2/h3H2,1-2H3

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Search term: PUMCQAGLTAGULO-UHFFFAOYAZ
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Inherent Properties, Identifiers and References

ChemSpider ID:	81682
Empirical Formula:	C₆H₈O₂
Molecular Weight:	112.1265
Nominal Mass:	112 Da
Average Mass:	112.1265 Da
Monoisotopic Mass:	112.052429 Da

Systematic Name:

methyl pent-2-ynoate

SMILES:

O=C(C#CCC)OC

InChI:

InChI=1/C6H8O2/c1-3-4-5-6(7)8-2/h3H2,1-2H3

InChIKey:

PUMCQAGLTAGULO-UHFFFAOYAZ

Std. InChI:

InChI=1S/C6H8O2/c1-3-4-5-6(7)8-2/h3H2,1-2H3

Std. InChIKey:

PUMCQAGLTAGULO-UHFFFAOYSA-N

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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

246-178-5 [EINECS/ELINCS]

2-pentynoic acid, methyl ester

Methyl pent-2-ynoate

24342-04-9 [RN]

methyl pent-2-yn-1-oate

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:	1.97	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.97	ACD/LogD (pH 7.4):	1.97
ACD/BCF (pH 5.5):	18.39	ACD/BCF (pH 7.4):	18.39
ACD/KOC (pH 5.5):	279.79	ACD/KOC (pH 7.4):	279.79
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.431	Molar Refractivity:	29.62 cm³
Molar Volume:	114.3 cm³	Polarizability:	11.74 10^-24cm³
Surface Tension:	32.8 dyne/cm	Density:	0.98 g/cm³
Flash Point:	53.2 °C	Enthalpy of Vaporization:	39.95 kJ/mol
Boiling Point:	163 °C at 760 mmHg	Vapour Pressure:	2.11 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  142.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.158e+004
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.313E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -2.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8683
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0916  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9149  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7725
   Biowin6 (MITI Non-Linear Model):   0.9005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8748
 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):  703 Pa (5.27 mm Hg)
  Log Koa (Koawin est  ): 3.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E-009 
       Octanol/air (Koa) model:  1.87E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.54E-007 
       Mackay model           :  3.42E-007 
       Octanol/air (Koa) model:  1.5E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7689 E-12 cm3/molecule-sec
      Half-Life =     0.993 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.919 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.48E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.85
      Log Koc:  1.339 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.042E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.910  days   
  Kb Half-Life at pH 7:     159.104  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.171 (BCF = 1.482)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.43  hours
    Half-Life from Model Lake :      257.1  hours   (10.71 days)

 Removal In Wastewater Treatment:
    Total removal:               4.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                2.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.86            23.8         1000       
   Water     42.9            360          1000       
   Soil      53.2            720          1000       
   Sediment  0.0885          3.24e+003    0          
     Persistence Time: 305 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 0, 0, 5, 0, 3, 2, 0, 2, 1, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.05
Other Enzymes	AChE, acetylcholinesterase	1eve	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	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
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Serine Proteases	Trypsin	1bju	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00