Try beta.chemspider
- 1 of 1 defined stereocentres
(9R)-1-Oxo-9-(3,4,5-trimethoxyphenyl)-1,3,4,9-tetrahydronaphtho[2,3-c]furan-6,7-diyl diacetate
CC(=O)OC1=C(C=C2[C@H](C3=C(CC2=C1)COC3=O)C4=CC(=C(C(=C4)OC)OC)OC)OC(=O)C
InChI=1S/C25H24O9/c1-12(26)33-18-7-14-6-16-11-32-25(28)23(16)22(17(14)10-19(18)34-13(2)27)15-8-20(29-3)24(31-5)21(9-15)30-4/h7-10,22H,6,11H2,1-5H3/t22-/m1/s1
WBJKURGFUQSMSB-JOCHJYFZSA-N
CSID:9038905, http://www.chemspider.com/Chemical-Structure.9038905.html (accessed 18:34, Apr 29, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.02 (Adapted Stein & Brown method) Melting Pt (deg C): 245.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-012 (Modified Grain method) Subcooled liquid VP: 4.43E-010 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): 5.324 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11278 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.46E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.096E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -12.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5521 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2605 (weeks-months) Biowin4 (Primary Survey Model) : 3.9530 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9246 Biowin6 (MITI Non-Linear Model): 0.7791 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7829 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): 5.91E-008 Pa (4.43E-010 mm Hg) Log Koa (Koawin est ): 15.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 50.8 Octanol/air (Koa) model: 381 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 244.9035 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.524 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.331E+005 Log Koc: 5.368 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 = 1.401 (BCF = 25.17) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 8.46E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.498E+011 hours (6.241E+009 days) Half-Life from Model Lake : 1.634E+012 hours (6.809E+010 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.000218 0.37 1000 Water 14.3 900 1000 Soil 85.5 1.8e+003 1000 Sediment 0.183 8.1e+003 0 Persistence Time: 1.71e+003 hr
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