Try beta.chemspider
6-(2,2-Dimethylcyclopropyl)-7H-furo[3,2-g]chromen-7-one
CC1(CC1c2cc3cc4ccoc4cc3oc2=O)C
InChI=1S/C16H14O3/c1-16(2)8-12(16)11-6-10-5-9-3-4-18-13(9)7-14(10)19-15(11)17/h3-7,12H,8H2,1-2H3
IXLICOBIKMGSAV-UHFFFAOYSA-N
CSID:149440, http://www.chemspider.com/Chemical-Structure.149440.html (accessed 10:00, Apr 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.39 (Adapted Stein & Brown method) Melting Pt (deg C): 146.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.31E-007 (Modified Grain method) Subcooled liquid VP: 9.1E-006 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): 5.021 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.929 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.539E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -4.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6167 Biowin2 (Non-Linear Model) : 0.8525 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5653 (weeks-months) Biowin4 (Primary Survey Model) : 3.5564 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4390 Biowin6 (MITI Non-Linear Model): 0.2116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0212 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): 0.00121 Pa (9.1E-006 mm Hg) Log Koa (Koawin est ): 8.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00247 Octanol/air (Koa) model: 7.71E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.082 Mackay model : 0.165 Octanol/air (Koa) model: 0.00613 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.3582 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.092 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.328E+004 Log Koc: 4.123 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 = 2.590 (BCF = 389.4) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 1.45E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 645.5 hours (26.9 days) Half-Life from Model Lake : 7176 hours (299 days) Removal In Wastewater Treatment: Total removal: 43.69 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.21 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0566 1.36 1000 Water 16.1 900 1000 Soil 76.6 1.8e+003 1000 Sediment 7.14 8.1e+003 0 Persistence Time: 1.13e+003 hr
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