Try beta.chemspider
- 4 of 4 defined stereocentres
(3R,4S,4aS,9bS)-3-[Acetyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-8-(hydroxymethyl)-6-methoxy-3,4,4a,9b-tetrahydrodibenzo[b,d]furan-1-carboxamide
CCOCCCN([C@@H]1C=C([C@@H]2c3cc(cc(c3O[C@@H]2[C@H]1O)OC)CO)C(=O)NCCO)C(=O)C
InChI=1S/C24H34N2O8/c1-4-33-9-5-7-26(14(2)29)18-12-17(24(31)25-6-8-27)20-16-10-15(13-28)11-19(32-3)22(16)34-23(20)21(18)30/h10-12,18,20-21,23,27-28,30H,4-9,13H2,1-3H3,(H,25,31)/t18-,20+,21+,23+/m1/s1
DHIQHUOOYFUMRF-ANZJIFDASA-N
CSID:5153638, http://www.chemspider.com/Chemical-Structure.5153638.html (accessed 23:46, Jun 5, 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) = -1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.58 (Adapted Stein & Brown method) Melting Pt (deg C): 311.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.53E-022 (Modified Grain method) Subcooled liquid VP: 1.23E-018 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): 818.3 log Kow used: -1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1726e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.28E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.794E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.44 (KowWin est) Log Kaw used: -21.666 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.226 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3873 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3134 (weeks-months) Biowin4 (Primary Survey Model) : 4.0325 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7093 Biowin6 (MITI Non-Linear Model): 0.2119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1201 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): 1.64E-016 Pa (1.23E-018 mm Hg) Log Koa (Koawin est ): 20.226 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E+010 Octanol/air (Koa) model: 4.13E+007 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 = 228.8783 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.561 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 55.4 Log Koc: 1.744 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 = 0.500 (BCF = 3.162) log Kow used: -1.44 (estimated) Volatilization from Water: Henry LC: 5.28E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.426E+020 hours (1.011E+019 days) Half-Life from Model Lake : 2.646E+021 hours (1.103E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.00013 0.862 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 972 hr
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