ChemSpider 2D Image | 5,9-Dimethyl-2H-furo[2,3-h]chromen-2-one | C13H10O3

5,9-Dimethyl-2H-furo[2,3-h]chromen-2-one

  • Molecular FormulaC13H10O3
  • Average mass214.217 Da
  • Monoisotopic mass214.062988 Da
  • ChemSpider ID2338370

More details:






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

2H-Furo(2,3-h)-1-benzopyran-2-one, 5,9-dimethyl-
2H-Furo[2,3-h]-1-benzopyran-2-one, 5,9-dimethyl- [ACD/Index Name]
5,9-Dimethyl-2H-furo[2,3-h]chromen-2-on [German] [ACD/IUPAC Name]
5,9-Dimethyl-2H-furo[2,3-h]chromen-2-one [ACD/IUPAC Name]
5,9-Diméthyl-2H-furo[2,3-h]chromén-2-one [French] [ACD/IUPAC Name]
4',5-Dimethylangelicin
5,9-Dimethylangelicin
5,9-Dimethyl-furo[2,3-h]chromen-2-one
5762-92-5 [RN]
ANGELICIN,4',5-DIMETHYL-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 395.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 193.0±24.6 °C
Index of Refraction: 1.634
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 88.71
ACD/KOC (pH 5.5): 862.90
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.71
ACD/KOC (pH 7.4): 862.90
Polar Surface Area: 39 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 166.6±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000106 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):  323.9
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.079E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -3.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8744
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7911  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4872
   Biowin6 (MITI Non-Linear Model):   0.3362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2406
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 6.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  2.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  2.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.3379 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    23.369999 E-17 cm3/molecule-sec
      Half-Life =     0.049 Days (at 7E11 mol/cm3)
      Half-Life =      1.177 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1632
      Log Koc:  3.213 

 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 = 1.155 (BCF = 14.28)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        142  hours   (5.916 days)
    Half-Life from Model Lake :       1672  hours   (69.65 days)

 Removal In Wastewater Treatment:
    Total removal:               3.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0657          0.569        1000       
   Water     28              360          1000       
   Soil      71.8            720          1000       
   Sediment  0.169           3.24e+003    0          
     Persistence Time: 431 hr




                    

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