Try beta.chemspider
- 4 of 8 defined stereocentres
(1R,13S,15S,16R)-8,23-Dihydroxynonacyclo[14.11.1.0~2,11~.0~2,15~.0~4,9~.0~11,26~.0~13,17~.0~17,26~.0~19,24~]octacosa-4,6,8,19,21,23-hexaene-3,10,12,18,25,27-hexone
O=C2c1cccc(O)c1C(=O)C37C(=O)[C@H]4C85C(=O)c9cccc(O)c9C(=O)C78C(=O)[C@@H]6C23[C@H](C4)[C@@H]5C6
InChI=1S/C28H16O8/c29-15-5-1-3-9-17(15)23(35)27-22(34)14-7-11-12-8-13(25(11,27)19(9)31)21(33)28(27)24(36)18-10(4-2-6-16(18)30)20(32)26(12,14)28/h1-6,11-14,29-30H,7-8H2/t11-,12+,13-,14-,25?,26?,27?,28?/m0/s1
YNGAOOBPJMGGOL-ATTXRYFASA-N
CSID:9515526, http://www.chemspider.com/Chemical-Structure.9515526.html (accessed 03:48, Jun 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) = 1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.01 (Adapted Stein & Brown method) Melting Pt (deg C): 307.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-019 (Modified Grain method) Subcooled liquid VP: 4.15E-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): 290.2 log Kow used: 1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21347 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.208E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.29 (KowWin est) Log Kaw used: -22.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0557 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2669 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4869 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5267 Biowin6 (MITI Non-Linear Model): 0.0433 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3455 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): 5.53E-014 Pa (4.15E-016 mm Hg) Log Koa (Koawin est ): 24.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.42E+007 Octanol/air (Koa) model: 2.6E+011 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 = 57.7292 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.223 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 : 1.85E+007 Log Koc: 7.267 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 = -0.551 (BCF = 0.2815) log Kow used: 1.29 (estimated) Volatilization from Water: Henry LC: 4.5E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.852E+021 hours (1.188E+020 days) Half-Life from Model Lake : 3.111E+022 hours (1.296E+021 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 1.67e-008 4.45 1000 Water 42.2 4.32e+003 1000 Soil 57.7 8.64e+003 1000 Sediment 0.0999 3.89e+004 0 Persistence Time: 1.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight