Try beta.chemspider
- 1 of 1 defined stereocentres
(4R)-4-(1,3-Benzodioxol-5-yl)-7,7-dimethyl-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione
CC1(CC2=C([C@H](CC(=O)O2)c3ccc4c(c3)OCO4)C(=O)C1)C
InChI=1S/C18H18O5/c1-18(2)7-12(19)17-11(6-16(20)23-15(17)8-18)10-3-4-13-14(5-10)22-9-21-13/h3-5,11H,6-9H2,1-2H3/t11-/m1/s1
FQJOJPJVIILVRF-LLVKDONJSA-N
CSID:1238187, http://www.chemspider.com/Chemical-Structure.1238187.html (accessed 00:46, Jul 9, 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) = 1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.38 (Adapted Stein & Brown method) Melting Pt (deg C): 190.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.26E-009 (Modified Grain method) Subcooled liquid VP: 2.87E-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): 1378 log Kow used: 1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 176.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.30E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.579E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (KowWin est) Log Kaw used: -6.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0997 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3928 (weeks-months) Biowin4 (Primary Survey Model) : 3.4280 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4197 Biowin6 (MITI Non-Linear Model): 0.1049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0530 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): 3.83E-005 Pa (2.87E-007 mm Hg) Log Koa (Koawin est ): 7.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0784 Octanol/air (Koa) model: 7.4E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.739 Mackay model : 0.862 Octanol/air (Koa) model: 0.000591 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 376.8757 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.434 Min Ozone Reaction: OVERALL Ozone Rate Constant = 23.289999 E-17 cm3/molecule-sec Half-Life = 0.049 Days (at 7E11 mol/cm3) Half-Life = 1.181 Hrs Fraction sorbed to airborne particulates (phi): 0.801 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.081 (BCF = 1.204) log Kow used: 1.01 (estimated) Volatilization from Water: Henry LC: 8.3E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.251E+005 hours (5211 days) Half-Life from Model Lake : 1.365E+006 hours (5.685E+004 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0308 0.432 1000 Water 47.6 900 1000 Soil 52.3 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 649 hr
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