InChI=1/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2

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Search term: RHDGNLCLDBVESU-UHFFFAOYAE
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Inherent Properties, Identifiers and References

ChemSpider ID:	124157
Empirical Formula:	C₄H₄O₂
Molecular Weight:	84.0734
Nominal Mass:	84 Da
Average Mass:	84.0734 Da
Monoisotopic Mass:	84.021129 Da

Systematic Name:

3H-furan-2-one

SMILES:

O=C1O\C=C/C1

InChI:

InChI=1/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2

InChIKey:

RHDGNLCLDBVESU-UHFFFAOYAE

Std. InChI:

InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2

Std. InChIKey:

RHDGNLCLDBVESU-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

2(3H)-furanone

Dihydro-2-furanone

.alpha.-Crotonolactone

1362 [Beilstein]

20825-71-2 [RN]

2-furanone

2-oxo-2,3-dihydrofuran

4-hydroxy-3-butenoic acid gamma-lactone

alpha-crotonolactone

alpha-furanone

More...

ACD/Labs Predicted Properties

ACD/LogP:	0.25	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.25	ACD/LogD (pH 7.4):	0.25
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	32.44	ACD/KOC (pH 7.4):	32.44
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.48	Molar Refractivity:	19.78 cm³
Molar Volume:	69.5 cm³	Polarizability:	7.84 10^-24cm³
Surface Tension:	38.8 dyne/cm	Density:	1.208 g/cm³
Flash Point:	105.2 °C	Enthalpy of Vaporization:	50.34 kJ/mol
Boiling Point:	265.5 °C at 760 mmHg	Vapour Pressure:	0.00912 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.981  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.576e+005
       log Kow used: -0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.035E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -1.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8817
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1536  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9554  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8379
   Biowin6 (MITI Non-Linear Model):   0.9447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7409
 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):  119 Pa (0.891 mm Hg)
  Log Koa (Koawin est  ): 1.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E-008 
       Octanol/air (Koa) model:  2.99E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.12E-007 
       Mackay model           :  2.02E-006 
       Octanol/air (Koa) model:  2.39E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5853 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.268 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.134
      Log Koc:  0.853 

 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: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.000607 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.82  hours
    Half-Life from Model Lake :      96.74  hours   (4.031 days)

 Removal In Wastewater Treatment:
    Total removal:              22.34  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.44  percent
    Total to Air:               20.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.07            4.66         1000       
   Water     66.7            360          1000       
   Soil      29.1            720          1000       
   Sediment  0.122           3.24e+003    0          
     Persistence Time: 115 hr

SimBioSys LASSO

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

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Serine Proteases	Thrombin	1ba8	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00