InChI=1/C11H8O3/c1-7(12)10-6-14-11(13)9-5-3-2-4-8(9)10/h2-6H,1H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	134105
Empirical Formula:	C₁₁H₈O₃
Molecular Weight:	188.1794
Nominal Mass:	188 Da
Average Mass:	188.1794 Da
Monoisotopic Mass:	188.047344 Da

Systematic Name:

4-acetylisochromen-1-one

SMILES:

O=C(C\1=C\OC(=O)c2ccccc/12)C

InChI:

InChI=1/C11H8O3/c1-7(12)10-6-14-11(13)9-5-3-2-4-8(9)10/h2-6H,1H3

InChIKey:

CDKQBDUTSTYSQN-UHFFFAOYAZ

Associated Data Sources and Commercial Suppliers

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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

1H-2-Benzopyran-1-one, 4-acetyl-

4-Acetyl-1H-2-benzopyran-1-one

4-Acetyl-1H-isochromen-1-one

4-acetylisocoumarin

4-Acetyl-isocoumarin

16385-16-3 [RN]

Predicted Properties

LogP:	ACD/LogP: 1.66 XLogP: 1.80	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.66	ACD/LogD (pH 7.4):	1.66
ACD/BCF (pH 5.5):	10.7	ACD/BCF (pH 7.4):	10.7
ACD/KOC (pH 5.5):	189.88	ACD/KOC (pH 7.4):	189.88
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	43.37 Å²
Index of Refraction:	1.583	Molar Refractivity:	48.96 cm³
Molar Volume:	146.3 cm³	Polarizability:	19.41 10^-24cm³
Surface Tension:	49 dyne/cm	Density:	1.285 g/cm³
Flash Point:	162.8 °C	Enthalpy of Vaporization:	60.52 kJ/mol
Boiling Point:	359.6 °C at 760 mmHg	Vapour Pressure:	2.35E-05 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000194 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):  6641
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  725.92 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.391E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -6.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8390
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9010  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7830  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6532
   Biowin6 (MITI Non-Linear Model):   0.7112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0812
 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):  0.0259 Pa (0.000194 mm Hg)
  Log Koa (Koawin est  ): 7.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000116 
       Octanol/air (Koa) model:  3.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00417 
       Mackay model           :  0.00919 
       Octanol/air (Koa) model:  0.000259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.9831 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.605 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.670000 E-17 cm3/molecule-sec
      Half-Life =     0.202 Days (at 7E11 mol/cm3)
      Half-Life =      4.851 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00668 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.51
      Log Koc:  1.629 

 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 = 0.092 (BCF = 1.236)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.036E+004  hours   (1682 days)
    Half-Life from Model Lake : 4.404E+005  hours   (1.835E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.162           1.93         1000       
   Water     40              360          1000       
   Soil      59.8            720          1000       
   Sediment  0.0806          3.24e+003    0          
     Persistence Time: 427 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 1, 0, 0, 4, 1, 0, 0, 0, 3, 4, 0, 0, 10, 1, 1, 1, 0, 0, 0, 0

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