InChI=1/C11H10O2/c1-2-8-3-5-10-9(7-8)4-6-11(12)13-10/h3-7H,2H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	87056
Empirical Formula:	C₁₁H₁₀O₂
Molecular Weight:	174.1959
Nominal Mass:	174 Da
Average Mass:	174.1959 Da
Monoisotopic Mass:	174.06808 Da

Systematic Name:

6-ethyl-2H-chromen-2-one

SMILES:

O=C/2Oc1ccc(cc1\C=C\2)CC Copy

InChI:

InChI=1/C11H10O2/c1-2-8-3-5-10-9(7-8)4-6-11(12)13-10/h3-7H,2H2,1H3 Copy

InChIKey:

SBZIILXFKTXDCJ-UHFFFAOYAI

Std. InChI:

InChI=1S/C11H10O2/c1-2-8-3-5-10-9(7-8)4-6-11(12)13-10/h3-7H,2H2,1H3 Copy

Std. InChIKey:

SBZIILXFKTXDCJ-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	2.38	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.38	ACD/LogD (pH 7.4):	2.38
ACD/BCF (pH 5.5):	38.01	ACD/BCF (pH 7.4):	38.01
ACD/KOC (pH 5.5):	470.43	ACD/KOC (pH 7.4):	470.43
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.571	Molar Refractivity:	49.31 cm³
Molar Volume:	149.9 cm³	Polarizability:	19.55 10^-24cm³
Surface Tension:	43 dyne/cm	Density:	1.161 g/cm³
Flash Point:	133.3 °C	Enthalpy of Vaporization:	56.52 kJ/mol
Boiling Point:	323.2 °C at 760 mmHg	Vapour Pressure:	0.000265 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00028  (Modified Grain method)
    Subcooled liquid VP: 0.000692 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):  389.2
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.649E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -3.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8935
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8796  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7568  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5194
   Biowin6 (MITI Non-Linear Model):   0.5634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3732
 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):  0.0923 Pa (0.000692 mm Hg)
  Log Koa (Koawin est  ): 5.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-005 
       Octanol/air (Koa) model:  2.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00117 
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  1.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7271 E-12 cm3/molecule-sec
      Half-Life =     0.680 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.161 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  457.3
      Log Koc:  2.660 

 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 = 1.264 (BCF = 18.38)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      77.11  hours   (3.213 days)
    Half-Life from Model Lake :      951.8  hours   (39.66 days)

 Removal In Wastewater Treatment:
    Total removal:               3.79  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.13  percent
    Total to Air:                0.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.756           7.27         1000       
   Water     26.8            360          1000       
   Soil      72.3            720          1000       
   Sediment  0.202           3.24e+003    0          
     Persistence Time: 439 hr

SimBioSys LASSO