Try beta.chemspider
- 2 of 2 defined stereocentres
(2S,3R)-2-(2-Hydroxy-2-propanyl)-4,9-dimethoxy-2,3-dihydronaphtho[2,3-b]furan-3-ol
O(c3c1c(O[C@@H]([C@@H]1O)C(O)(C)C)c(OC)c2ccccc23)C
InChI=1S/C17H20O5/c1-17(2,19)16-12(18)11-13(20-3)9-7-5-6-8-10(9)14(21-4)15(11)22-16/h5-8,12,16,18-19H,1-4H3/t12-,16+/m1/s1
ZIFQTGAHILVMCO-WBMJQRKESA-N
CSID:9510656, http://www.chemspider.com/Chemical-Structure.9510656.html (accessed 15:29, May 23, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.45 (Adapted Stein & Brown method) Melting Pt (deg C): 179.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-010 (Modified Grain method) Subcooled liquid VP: 5.12E-009 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): 78.66 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 106.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.517E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -11.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9732 Biowin2 (Non-Linear Model) : 0.9920 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3001 (weeks-months) Biowin4 (Primary Survey Model) : 3.6160 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6584 Biowin6 (MITI Non-Linear Model): 0.4507 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5412 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): 6.83E-007 Pa (5.12E-009 mm Hg) Log Koa (Koawin est ): 13.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.39 Octanol/air (Koa) model: 12.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.7177 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.527 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.08 Log Koc: 1.827 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 = 1.255 (BCF = 17.98) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 1.66E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.153E+009 hours (2.564E+008 days) Half-Life from Model Lake : 6.712E+010 hours (2.797E+009 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 0.000286 1.05 1000 Water 15.7 900 1000 Soil 84.2 1.8e+003 1000 Sediment 0.138 8.1e+003 0 Persistence Time: 1.66e+003 hr
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