Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(2R,3R)-2-(3,4-Dimethoxyphenyl)-7-methoxy-3-methyl-5-[(1E)-1-propen-1-yl]-2,3-dihydro-1-benzofuran
C/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2C)c3ccc(c(c3)OC)OC
InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3/b7-6+/t13-,20-/m1/s1
ITFKWUHXYCXXFF-XSOBDOKWSA-N
CSID:4945272, http://www.chemspider.com/Chemical-Structure.4945272.html (accessed 00:29, Apr 25, 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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.14 (Adapted Stein & Brown method) Melting Pt (deg C): 163.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.47E-008 (Modified Grain method) Subcooled liquid VP: 1.7E-006 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): 0.1165 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0052665 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.488E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -6.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.546 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1678 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1396 (months ) Biowin4 (Primary Survey Model) : 3.5965 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5163 Biowin6 (MITI Non-Linear Model): 0.3249 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4778 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): 0.000227 Pa (1.7E-006 mm Hg) Log Koa (Koawin est ): 12.546 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0132 Octanol/air (Koa) model: 0.863 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.323 Mackay model : 0.514 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.6553 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 163.2553 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.825 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.786 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.419 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.057E+005 Log Koc: 5.782 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 = 3.613 (BCF = 4101) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 2.77E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.9E+005 hours (1.625E+004 days) Half-Life from Model Lake : 4.254E+006 hours (1.773E+005 days) Removal In Wastewater Treatment: Total removal: 89.42 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.67 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 0.00759 1.17 1000 Water 4.16 1.44e+003 1000 Soil 52.9 2.88e+003 1000 Sediment 42.9 1.3e+004 0 Persistence Time: 3.76e+003 hr
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