Try beta.chemspider
- 3 of 5 defined stereocentres
(3S,3aR,8bS)-1,8b-Dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N-methyl-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxamide
O=C(NC)C3[C@@H](c1ccccc1)[C@@]4(Oc2c(c(OC)cc(OC)c2)[C@]4(O)C3O)c5ccc(OC)cc5
InChI=1S/C28H29NO7/c1-29-26(31)22-23(16-8-6-5-7-9-16)28(17-10-12-18(33-2)13-11-17)27(32,25(22)30)24-20(35-4)14-19(34-3)15-21(24)36-28/h5-15,22-23,25,30,32H,1-4H3,(H,29,31)/t22?,23-,25?,27+,28+/m1/s1
UUOCVXYUMKAOKK-INZJYVERSA-N
CSID:8110977, http://www.chemspider.com/Chemical-Structure.8110977.html (accessed 06:15, Jul 9, 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.56 (Adapted Stein & Brown method) Melting Pt (deg C): 293.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-019 (Modified Grain method) Subcooled liquid VP: 1.32E-016 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): 4.081 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1316 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.62E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.140E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -20.405 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2250 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5091 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4114 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5609 Biowin6 (MITI Non-Linear Model): 0.0925 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7077 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): 1.76E-014 Pa (1.32E-016 mm Hg) Log Koa (Koawin est ): 23.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E+008 Octanol/air (Koa) model: 3.05E+010 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 = 291.5848 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.411 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 3.948E+004 Log Koc: 4.596 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 = 1.372 (BCF = 23.57) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 9.62E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.349E+019 hours (5.622E+017 days) Half-Life from Model Lake : 1.472E+020 hours (6.133E+018 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 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 3.54e-006 0.88 1000 Water 9.62 4.32e+003 1000 Soil 90.3 8.64e+003 1000 Sediment 0.129 3.89e+004 0 Persistence Time: 5.43e+003 hr
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