Try beta.chemspider
- 10 of 13 defined stereocentres
(1R,2S,4S,5S,6S,8R,12R,16R,19S,21S)-14-Ethyl-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1~2,5~.0~1,13~.0~3,8~.0~8,12~.0~16,20~]docosane-2,4,21-triol
CCN1C[C@@]2(CC[C@@H]([C@@]34C2[C@@H]([C@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4(C6[C@H]7O)O)OC)OCO5)O)OC)C
InChI=1S/C24H37NO7/c1-5-25-10-20(2)7-6-14(30-4)23-17(20)18(27)24(19(23)25)22(31-11-32-24)9-13(29-3)12-8-21(23,28)16(22)15(12)26/h12-19,26-28H,5-11H2,1-4H3/t12-,13+,14+,15+,16?,17?,18+,19?,20+,21+,22-,23-,24+/m1/s1
IHIZUKZPJAEJDO-NNZQLTSJSA-N
CSID:5140890, http://www.chemspider.com/Chemical-Structure.5140890.html (accessed 07:14, 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) = -0.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.76 (Adapted Stein & Brown method) Melting Pt (deg C): 224.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-014 (Modified Grain method) Subcooled liquid VP: 2.72E-012 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): 4.902e+004 log Kow used: -0.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.72E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.400E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.61 (KowWin est) Log Kaw used: -17.561 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.951 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.6643 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1711 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3610 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2191 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3702 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): 3.63E-010 Pa (2.72E-012 mm Hg) Log Koa (Koawin est ): 16.951 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.27E+003 Octanol/air (Koa) model: 2.19E+004 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 = 175.3438 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.732 Hrs 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 : 10 Log Koc: 1.000 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: -0.61 (estimated) Volatilization from Water: Henry LC: 6.72E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.851E+016 hours (7.714E+014 days) Half-Life from Model Lake : 2.02E+017 hours (8.415E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.92e-007 1.46 1000 Water 53.7 4.32e+003 1000 Soil 46.1 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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