InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1

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Inherent Properties, Identifiers and References

ChemSpider ID:	94556
Empirical Formula:	C₃H₅O₂
Molecular Weight:	73.0711
Nominal Mass:	73 Da
Average Mass:	73.0711 Da
Monoisotopic Mass:	73.029503 Da

Systematic Name:

propanoate

SMILES:

[O-]C(=O)CC

InChI:

InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1

InChIKey:

XBDQKXXYIPTUBI-REWHXWOFAJ

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Wikipedia Article(s)

. Propionate is similar, but with one hydrogen ion removed.]] The propionate (IUPAC name propanoate) ion is C₂H₅COO⁻ (propionic acid minus one hydrogen ion). A propionate or propanoate compound is a salt or ester of propionic acid. Propionates/propanoates should not be confused with propenoates, the ions/salts/esters of propenoic acid (also known as 2-propenoic acid or acrylic acid). Testosterone Propionate is used by intramuscular injection and is prescribed to men who have low testosterone or muscle wasting disease. Read more... or Edit at Wikipedia...

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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

Ethanecarboxylate

Ethylformate

Methylacetat

Methylacetate

137-40-6 [RN]

6700-17-0 [RN]

72-03-7 [RN]

Bugle [Wiki]

Carboxyethane

EtCO2 anion

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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: 0.25	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.54	ACD/LogD (pH 7.4):	-2.33
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	5.3	ACD/KOC (pH 7.4):	1
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	1	Polar Surface Area:	37.3 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	57.7 °C	Enthalpy of Vaporization:	40.08 kJ/mol
Boiling Point:	141.7 °C at 760 mmHg	Vapour Pressure:	4.23 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.58
    Log Kow (Exper. database match) =  0.33
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -20.7 deg C
    BP  (exp database):  141.1 deg C
    VP  (exp database):  3.53E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.736e+005
       log Kow used: 0.33 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  US EPA (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7632e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  US EPA (1981)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-007  atm-m3/mole
   Group Method:   4.15E-007  atm-m3/mole
   Exper Database: 4.45E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.391E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (exp database)
  Log Kaw used:  -4.740  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7850
   Biowin2 (Non-Linear Model)     :   0.9309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4001  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1264  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7227
   Biowin6 (MITI Non-Linear Model):   0.8777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9693
 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):  471 Pa (3.53 mm Hg)
  Log Koa (Koawin est  ): 5.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E-009 
       Octanol/air (Koa) model:  2.88E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.3E-007 
       Mackay model           :  5.1E-007 
       Octanol/air (Koa) model:  2.31E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3878 E-12 cm3/molecule-sec
      Half-Life =     7.707 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    92.487 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.7E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.201
      Log Koc:  0.079 

 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: 0.33 (expkow database)

 Volatilization from Water:
    Henry LC:  4.45E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1133  hours   (47.22 days)
    Half-Life from Model Lake : 1.244E+004  hours   (518.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.12            210          1000       
   Water     37.5            208          1000       
   Soil      56.3            416          1000       
   Sediment  0.0662          1.87e+003    0          
     Persistence Time: 296 hr

SimBioSys LASSO

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

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.40
Other Enzymes	NA, neuraminidase	1a4g	0.05
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVPR, HIV protease	1hpx	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	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	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	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
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
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Serine Proteases	Trypsin	1bju	0.00