8-Isopropenyl-2H-furo[2,3-h]chromen-2-one C14H10O3 structure – Flashcards

Flashcard maker : Brad Bledsoe

Molecular Formula C14H10O3
Average mass 226.227 Da
Density 1.3±0.1 g/cm3
Boiling Point 399.2±37.0 °C at 760 mmHg
Flash Point 195.2±26.5 °C
Molar Refractivity 64.1±0.3 cm3
Polarizability 25.4±0.5 10-24cm3
Surface Tension 46.5±3.0 dyne/cm
Molar Volume 179.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      188-189 °C / 170 mmHg FooDB FDB012125
  • Gas Chromatography
    • Retention Index (Kovats):

      1967 (estimated with error: 89) NIST Spectra mainlib_10774

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

Density: 1.3±0.1 g/cm3
Boiling Point: 399.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.2±26.5 °C
Index of Refraction: 1.632
Molar Refractivity: 64.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 136.86
ACD/KOC (pH 5.5): 1176.95
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 136.86
ACD/KOC (pH 7.4): 1176.95
Polar Surface Area: 39 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 179.8±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) = 2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 362.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): 116.54 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.22E-006 (Modified Grain method)
 Subcooled liquid VP: 6.61E-005 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): 139.2
 log Kow used: 2.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 17.306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.84E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.758E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.76 (KowWin est)
 Log Kaw used: -3.935 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.695
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8140
 Biowin2 (Non-Linear Model) : 0.9797
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8394 (weeks )
 Biowin4 (Primary Survey Model) : 3.7503 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4286
 Biowin6 (MITI Non-Linear Model): 0.2229
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3918
 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): 0.00881 Pa (6.61E-005 mm Hg)
 Log Koa (Koawin est ): 6.695
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00034 
 Octanol/air (Koa) model: 1.22E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0121 
 Mackay model : 0.0265 
 Octanol/air (Koa) model: 9.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 198.8789 E-12 cm3/molecule-sec
 Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.645 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 25.469999 E-17 cm3/molecule-sec
 Half-Life = 0.045 Days (at 7E11 mol/cm3)
 Half-Life = 1.080 Hrs
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0193 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2691
 Log Koc: 3.430 

 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 = 1.428 (BCF = 26.78)
 log Kow used: 2.76 (estimated)

 Volatilization from Water:
 Henry LC: 2.84E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 311.6 hours (12.98 days)
 Half-Life from Model Lake : 3526 hours (146.9 days)

 Removal In Wastewater Treatment:
 Total removal: 4.25 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.98 percent
 Total to Air: 0.16 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0638 0.588 1000 
 Water 26.2 360 1000 
 Soil 73.4 720 1000 
 Sediment 0.283 3.24e+003 0 
 Persistence Time: 448 hr


Click to predict properties on the Chemicalize site

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds