InChI=1/C12H12O4/c1-7(13)8-5-4-6-9-10(8)14-12(3)11(9,2)15-16-12/h4-6H,1-3H3

Advertisements

1 hit(s) found in 0.06 seconds
Search term: VPSOTEYZOPXZJE-UHFFFAOYAJ
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:	135955
Empirical Formula:	C₁₂H₁₂O₄
Molecular Weight:	220.2213
Nominal Mass:	220 Da
Average Mass:	220.2213 Da
Monoisotopic Mass:	220.073559 Da

Systematic Name:

SMILES:

O=C(c1c2OC3(OOC3(c2ccc1)C)C)C

InChI:

InChI=1/C12H12O4/c1-7(13)8-5-4-6-9-10(8)14-12(3)11(9,2)15-16-12/h4-6H,1-3H3

InChIKey:

VPSOTEYZOPXZJE-UHFFFAOYAJ

Std. InChI:

InChI=1S/C12H12O4/c1-7(13)8-5-4-6-9-10(8)14-12(3)11(9,2)15-16-12/h4-6H,1-3H3

Std. InChIKey:

VPSOTEYZOPXZJE-UHFFFAOYSA-N

Associated Data Sources and Commercial Suppliers

Filter

Patents

PubMed Articles

Names and Synonyms

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

1-(2a,7b-Dimethyl-2a,7b-dihydro[1,2]dioxeto[3,4-b][1]benzofuran-4-yl)ethanone

4-Acetyl-2a,7b-dihydro-2a,7b-dimethyl-1,2-dioxeto(3,4-b)benzofuran

ethanone, 1-(2a,7b-dihydro-2a,7b-dimethyl-1,2-dioxeto[3,4-b]benzofuran-4-yl)-

128753-86-6 [RN]

4-ACETYL-2A,7B-DIHYDRO-2A,7B-DIMETHYL-1,2-DIOXETO[3,4-B]BENZOFURAN

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:	1.49	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.48	ACD/LogD (pH 7.4):	1.48
ACD/BCF (pH 5.5):	7.91	ACD/BCF (pH 7.4):	7.91
ACD/KOC (pH 5.5):	153.01	ACD/KOC (pH 7.4):	153.01
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	44.76 Å²
Index of Refraction:	1.575	Molar Refractivity:	55.92 cm³
Molar Volume:	169.1 cm³	Polarizability:	22.17 10^-24cm³
Surface Tension:	57.5 dyne/cm	Density:	1.301 g/cm³
Flash Point:	138.7 °C	Enthalpy of Vaporization:	55.74 kJ/mol
Boiling Point:	316.1 °C at 760 mmHg	Vapour Pressure:	0.000419 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000183  (Modified Grain method)
    Subcooled liquid VP: 0.00113 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  206.8
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.564E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -6.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4136
   Biowin2 (Non-Linear Model)     :   0.1456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2077  (months      )
   Biowin4 (Primary Survey Model) :   3.2780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5311
   Biowin6 (MITI Non-Linear Model):   0.3872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5713
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.151 Pa (0.00113 mm Hg)
  Log Koa (Koawin est  ): 9.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-005 
       Octanol/air (Koa) model:  0.000488 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000719 
       Mackay model           :  0.00159 
       Octanol/air (Koa) model:  0.0375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2622 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  512
      Log Koc:  2.709 

 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 = 0.462 (BCF = 2.895)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.773E+005  hours   (7388 days)
    Half-Life from Model Lake : 1.935E+006  hours   (8.061E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0251          10.6         1000       
   Water     14              1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.146           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 8, 0, 0, 0, 0, 9, 3, 0, 0, 6, 0, 1, 1, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.01
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
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Other Enzymes	NA, neuraminidase	1a4g	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Serine Proteases	Thrombin	1ba8	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	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	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00