Try beta.chemspider
- 9 of 9 defined stereocentres
(1R,3R,10R,12S,13S,14S,17S,19S,21R)-8-Hydroxy-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1~17,21~.0~1,14~.0~3,12~.0~4,9~.0~17,23~]heptacosa-4,6,8-triene-11,25-dione
Cc1cc2c(c(c1)O)[C@H](C(=O)[C@H]3[C@]2(C[C@]45[C@]([C@]3(CC(=O)O4)C)(CC[C@]67N5C[C@H](O6)C[C@@H](C7)C)C)C)C
InChI=1S/C30H39NO5/c1-16-10-20-23(21(32)11-16)18(3)24(34)25-26(20,4)15-30-28(6,27(25,5)13-22(33)36-30)7-8-29-12-17(2)9-19(35-29)14-31(29)30/h10-11,17-19,25,32H,7-9,12-15H2,1-6H3/t17-,18+,19+,25-,26-,27-,28-,29-,30+/m0/s1
YRVFEFCFOASRGD-KNHOFPGMSA-N
CSID:10245768, http://www.chemspider.com/Chemical-Structure.10245768.html (accessed 10:59, Jul 1, 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) = 6.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.08 (Adapted Stein & Brown method) Melting Pt (deg C): 261.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-014 (Modified Grain method) Subcooled liquid VP: 4.44E-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): 0.05756 log Kow used: 6.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28011 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.309E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.70 (KowWin est) Log Kaw used: -14.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.955 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5536 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8086 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1800 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2496 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.0701 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): 5.92E-010 Pa (4.44E-012 mm Hg) Log Koa (Koawin est ): 20.955 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.07E+003 Octanol/air (Koa) model: 2.21E+008 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 = 245.0000 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.524 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.309E+005 Log Koc: 5.363 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 = 4.461 (BCF = 2.888e+004) log Kow used: 6.70 (estimated) Volatilization from Water: Henry LC: 1.36E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.565E+012 hours (3.985E+011 days) Half-Life from Model Lake : 1.043E+014 hours (4.348E+012 days) Removal In Wastewater Treatment: Total removal: 93.66 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.88 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 4.54e-005 1.05 1000 Water 0.73 4.32e+003 1000 Soil 54.4 8.64e+003 1000 Sediment 44.9 3.89e+004 0 Persistence Time: 1.44e+004 hr
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