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Furfurylidene-2-propanal

ChemSpider ID: 55170
Molecular Formula: C₈H₈O₂
Average mass: 136.147903 Da
Monoisotopic mass: 136.052429 Da
Systematic name

3-(2-Furyl)-2-methylacrylaldehyde
SMILES and InChIs

SMILES:

O=CC(=Cc1occc1)C Copied

Std. InChI:

InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3 Copied

Std. InChIKey:

ZNBXZUKDRRRQJK-UHFFFAOYSA-N Copied
Cite this record
CSID:55170, http://www.chemspider.com/Chemical-Structure.55170.html (accessed 19:35, May 19, 2013) Copied

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Data supplied by datasources and users.

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  225 °C Food and Agriculture Organization of the United Nations
- Experimental Refraction Index:
  
  1.567-1.573 Food and Agriculture Organization of the United Nations

Miscellaneous

Appearance:

Pale yellowish liquid; Mild, warm, cinnamon-like aroma Food and Agriculture Organization of the United Nations

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.741	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.74	ACD/LogD (pH 7.4):	1.74
ACD/BCF (pH 5.5):	12.39	ACD/BCF (pH 7.4):	12.39
ACD/KOC (pH 5.5):	210.85	ACD/KOC (pH 7.4):	210.85
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	30.21 Å²
Index of Refraction:	1.529	Molar Refractivity:	39.104 cm³
Molar Volume:	126.83 cm³	Polarizability:	15.502 10^-24cm³
Surface Tension:	35.2599983215332 dyne/cm	Density:	1.073 g/cm³
Flash Point:	93.056 °C	Enthalpy of Vaporization:	45.685 kJ/mol
Boiling Point:	220.423 °C at 760 mmHg	Vapour Pressure:	0.112999998033047 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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.249  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2865
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.557E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -3.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9674
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9206  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8479  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7497
   Biowin6 (MITI Non-Linear Model):   0.8516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5193
 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):  30.5 Pa (0.229 mm Hg)
  Log Koa (Koawin est  ): 5.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-008 
       Octanol/air (Koa) model:  1.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-006 
       Mackay model           :  7.86E-006 
       Octanol/air (Koa) model:  1.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.6363 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.517 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.184000 E-17 cm3/molecule-sec
      Half-Life =     0.525 Days (at 7E11 mol/cm3)
      Half-Life =     12.593 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.59
      Log Koc:  1.989 

 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 = 0.636 (BCF = 4.325)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      274.5  hours   (11.44 days)
    Half-Life from Model Lake :       3092  hours   (128.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.307           2.44         1000       
   Water     35.4            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0981          3.24e+003    0          
     Persistence Time: 392 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
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.09
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.02
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	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Serine Proteases	Thrombin	1ba8	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	TK, thymidine kinase	1kim	0.00

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Furfurylidene-2-propanal

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Furfurylidene-2-propanal

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