Try beta.chemspider
- 3 of 3 defined stereocentres
(2S,3aR,9bR)-6-Hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydro-5H-furo[3,2-c]isochromen-5-one
CCC[C@H]1C[C@@H]2[C@H](O1)c3cc(c(c(c3C(=O)O2)O)OC)OC
InChI=1S/C16H20O6/c1-4-5-8-6-11-14(21-8)9-7-10(19-2)15(20-3)13(17)12(9)16(18)22-11/h7-8,11,14,17H,4-6H2,1-3H3/t8-,11+,14+/m0/s1
VAYQNUBOZLPGDH-OLXJLDBKSA-N
CSID:83301, http://www.chemspider.com/Chemical-Structure.83301.html (accessed 17:38, Apr 24, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.76 (Adapted Stein & Brown method) Melting Pt (deg C): 181.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-009 (Modified Grain method) Subcooled liquid VP: 9.97E-008 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): 264.9 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.934 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.522E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -9.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8072 Biowin2 (Non-Linear Model) : 0.9909 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5895 (weeks-months) Biowin4 (Primary Survey Model) : 3.8160 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7379 Biowin6 (MITI Non-Linear Model): 0.5926 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8972 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): 1.33E-005 Pa (9.97E-008 mm Hg) Log Koa (Koawin est ): 11.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.226 Octanol/air (Koa) model: 0.0299 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.891 Mackay model : 0.948 Octanol/air (Koa) model: 0.705 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.2122 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 251.3 Log Koc: 2.400 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 = 0.758 (BCF = 5.73) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 1.56E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.59E+007 hours (2.746E+006 days) Half-Life from Model Lake : 7.189E+008 hours (2.996E+007 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 0.00181 1.12 1000 Water 25.3 900 1000 Soil 74.6 1.8e+003 1000 Sediment 0.0866 8.1e+003 0 Persistence Time: 1.34e+003 hr
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