- 3 of 3 defined stereocentres
(3aR,4S,9aR)-6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one
COc1cc(ccc1O)[C@H]2c3cc(c(cc3C[C@@H]4[C@@H]2COC4=O)OC)O
InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14+,19+/m1/s1
CAYMSCGTKZIVTN-TYILLQQXSA-N
CSID:402423, http://www.chemspider.com/Chemical-Structure.402423.html (accessed 06:34, Mar 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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.80 (Adapted Stein & Brown method) Melting Pt (deg C): 225.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.22E-013 (Modified Grain method) Subcooled liquid VP: 8.79E-011 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): 363.7 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.162 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.019E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -15.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3568 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3987 (weeks-months) Biowin4 (Primary Survey Model) : 3.6591 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5356 Biowin6 (MITI Non-Linear Model): 0.2811 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6449 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): 1.17E-008 Pa (8.79E-011 mm Hg) Log Koa (Koawin est ): 16.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 256 Octanol/air (Koa) model: 9.2E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.9913 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.003 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 4.896E+004 Log Koc: 4.690 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 = 0.375 (BCF = 2.374) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 1.64E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.739E+013 hours (2.808E+012 days) Half-Life from Model Lake : 7.352E+014 hours (3.063E+013 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 2.91e-006 2.01 1000 Water 34.8 900 1000 Soil 65.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.15e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight