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9-[(3,3-Dimethyl-2-oxiranyl)methoxy]-4-methoxy-7H-furo[3,2-g]chromen-7-one
CC1(C(O1)COc2c3c(ccc(=O)o3)c(c4c2occ4)OC)C
InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3
ORBITTMJKIGFNH-UHFFFAOYSA-N
CSID:535437, http://www.chemspider.com/Chemical-Structure.535437.html (accessed 08:37, Jun 5, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.83 (Adapted Stein & Brown method) Melting Pt (deg C): 184.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-008 (Modified Grain method) Subcooled liquid VP: 4.96E-007 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): 55.77 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.033 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.05E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.134E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -9.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.062 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5037 Biowin2 (Non-Linear Model) : 0.8744 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3033 (weeks-months) Biowin4 (Primary Survey Model) : 3.6114 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6663 Biowin6 (MITI Non-Linear Model): 0.3620 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2613 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): 6.61E-005 Pa (4.96E-007 mm Hg) Log Koa (Koawin est ): 12.062 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0454 Octanol/air (Koa) model: 0.283 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.621 Mackay model : 0.784 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.0883 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.581 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): 0.702 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 414.7 Log Koc: 2.618 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 = 1.326 (BCF = 21.18) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 9.05E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.151E+008 hours (4.794E+006 days) Half-Life from Model Lake : 1.255E+009 hours (5.23E+007 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000233 1.07 1000 Water 14.9 900 1000 Soil 84.9 1.8e+003 1000 Sediment 0.156 8.1e+003 0 Persistence Time: 1.69e+003 hr
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