ChemSpider 2D Image | isocoumarin | C9H6O2

isocoumarin

  • Molecular FormulaC9H6O2
  • Average mass146.143 Da
  • Monoisotopic mass146.036774 Da
  • ChemSpider ID61416

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-2-Benzopyran-1-one [ACD/Index Name]
1H-Isochromen-1-on [German] [ACD/IUPAC Name]
1H-Isochromen-1-one [ACD/IUPAC Name]
1H-Isochromén-1-one [French] [ACD/IUPAC Name]
3,4-Benzo-2-pyrone
491-31-6 [RN]
isocoumarin
iso-Coumarin
Benzoic acid, 2-(2-hydroxyethenyl)-, δ-lactone
isocumarina [Portuguese]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 262.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 103.5±22.8 °C
Index of Refraction: 1.595
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.10
ACD/KOC (pH 5.5): 319.10
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.10
ACD/KOC (pH 7.4): 319.10
Polar Surface Area: 26 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 117.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00257  (Modified Grain method)
    MP  (exp database):  47 deg C
    BP  (exp database):  286 deg C
    Subcooled liquid VP: 0.00409 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):  2520
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  916.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-005  atm-m3/mole
   Group Method:   3.70E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.961E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -2.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8521
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0164  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8658  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6663
   Biowin6 (MITI Non-Linear Model):   0.7842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4792
 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):  0.545 Pa (0.00409 mm Hg)
  Log Koa (Koawin est  ): 4.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E-006 
       Octanol/air (Koa) model:  7.19E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000199 
       Mackay model           :  0.00044 
       Octanol/air (Koa) model:  5.76E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0711 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.210 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): 0.000319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149.2
      Log Koc:  2.174 

 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 = 0.648 (BCF = 4.451)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      192.5  hours   (8.022 days)
    Half-Life from Model Lake :       2202  hours   (91.74 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.414           3.31         1000       
   Water     35.2            360          1000       
   Soil      64.3            720          1000       
   Sediment  0.0984          3.24e+003    0          
     Persistence Time: 391 hr




                    

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