InChI=1/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3

Advertisements

1 hit(s) found in 0.06 seconds
Search term: NHXSTXWKZVAVOQ-UHFFFAOYAN
Found by InChIKey (full match)

Please login to be able to add spectra, identifiers, links and publications.

Comments
Image
Spectrum
CIF
Identifier
Description
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Enter PubMed Id in the text box below. Use lookup button to fetch PubMed record. Click OK to accept, Cancel to reject fetch result.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

ChemSpider ID:	11485
Empirical Formula:	C₇H₈O₃
Molecular Weight:	140.1366
Nominal Mass:	140 Da
Average Mass:	140.1366 Da
Monoisotopic Mass:	140.047344 Da

Systematic Name:

ethyl furan-2-carboxylate

SMILES:

O=C(OCC)c1occc1

InChI:

InChI=1/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3

InChIKey:

NHXSTXWKZVAVOQ-UHFFFAOYAN

Std. InChI:

InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3

Std. InChIKey:

NHXSTXWKZVAVOQ-UHFFFAOYSA-N

Associated Data Sources and Commercial Suppliers

Filter

Patents

PubMed Articles

Disclaimer (Details...)

Supplemental Information

User Data

experimental physchem properties

Melting Point: 33-36

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 195-196

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 70(158F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 1.120

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

miscellaneous

Safety: CAUTION: May irritate eyes, skin, and respiratory tract

See Chemical Safety

Names and Synonyms

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

215-631-9 [EINECS/ELINCS]

2-furancarboxylic acid, ethyl ester

Ethyl 2-furoate

ethyl furan-2-carboxylate

Furancarboxylic acid, ethyl ester

1335-40-6 [RN]

2-(Ethoxycarbonyl)furan

210-404-0 [EINECS/ELINCS]

2-Carboethoxyfuran

2-furoic acid ethyl ester

More...

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:	1.52	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.52	ACD/LogD (pH 7.4):	1.52
ACD/BCF (pH 5.5):	8.42	ACD/BCF (pH 7.4):	8.42
ACD/KOC (pH 5.5):	159.91	ACD/KOC (pH 7.4):	159.91
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	39.44 Å²
Index of Refraction:	1.464	Molar Refractivity:	34.95 cm³
Molar Volume:	126.6 cm³	Polarizability:	13.85 10^-24cm³
Surface Tension:	34 dyne/cm	Density:	1.106 g/cm³
Flash Point:	70.6 °C	Enthalpy of Vaporization:	43.3 kJ/mol
Boiling Point:	196.8 °C at 760 mmHg	Vapour Pressure:	0.391 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.44
    Log Kow (Exper. database match) =  1.52
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.318  (Modified Grain method)
    MP  (exp database):  34.5 deg C
    BP  (exp database):  196.8 deg C
    VP  (exp database):  4.05E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.503 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4210
       log Kow used: 1.52 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11410 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.393E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (exp database)
  Log Kaw used:  -2.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0297  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8745  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7134
   Biowin6 (MITI Non-Linear Model):   0.8501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6681
 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):  67.1 Pa (0.503 mm Hg)
  Log Koa (Koawin est  ): 4.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47E-008 
       Octanol/air (Koa) model:  4.33E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.62E-006 
       Mackay model           :  3.58E-006 
       Octanol/air (Koa) model:  3.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7540 E-12 cm3/molecule-sec
      Half-Life =     0.725 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.53
      Log Koc:  1.889 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.895E-002  L/mol-sec
  Kb Half-Life at pH 8:      81.074  days   
  Kb Half-Life at pH 7:       2.220  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.470 (BCF = 2.954)
       log Kow used: 1.52 (expkow database)

 Volatilization from Water:
    Henry LC:  4.6E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.28  hours
    Half-Life from Model Lake :      276.8  hours   (11.53 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                2.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.78            17.4         1000       
   Water     38.2            360          1000       
   Soil      58.9            720          1000       
   Sediment  0.0918          3.24e+003    0          
     Persistence Time: 326 hr

SimBioSys LASSO

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

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