Try beta.chemspider
- 12 of 12 defined stereocentres
(1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-Dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.0~1,18~.0~4,17~.0~5,14~.0~8,13~]tetracosane-11-carboxylic acid
C[C@@H]1[C@@]23CC[C@H]4[C@]([C@@H]2C[C@H]([C@@]1(OC3)O)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C
InChI=1S/C30H48O5/c1-18-29-8-7-19-26(4,20(29)15-22(31)30(18,34)35-17-29)12-14-28(6)21-16-25(3,23(32)33)10-9-24(21,2)11-13-27(19,28)5/h18-22,31,34H,7-17H2,1-6H3,(H,32,33)/t18-,19+,20+,21-,22-,24-,25-,26-,27-,28+,29+,30-/m1/s1
JPAXVSRGFJVPEU-XCIUXINDSA-N
CSID:16738244, http://www.chemspider.com/Chemical-Structure.16738244.html (accessed 04:13, May 8, 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) = 7.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.20 (Adapted Stein & Brown method) Melting Pt (deg C): 243.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-015 (Modified Grain method) Subcooled liquid VP: 4.87E-013 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): 0.0004588 log Kow used: 7.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.074295 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.971E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.80 (KowWin est) Log Kaw used: -12.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.966 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8886 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1502 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5738 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3570 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0416 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): 6.49E-011 Pa (4.87E-013 mm Hg) Log Koa (Koawin est ): 19.966 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.62E+004 Octanol/air (Koa) model: 2.27E+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 = 65.8254 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.950 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 : 1373 Log Koc: 3.138 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 = 1.000 (BCF = 10) log Kow used: 7.80 (estimated) Volatilization from Water: Henry LC: 1.67E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.75E+010 hours (3.229E+009 days) Half-Life from Model Lake : 8.455E+011 hours (3.523E+010 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0105 3.9 1000 Water 0.704 4.32e+003 1000 Soil 44.3 8.64e+003 1000 Sediment 55 3.89e+004 0 Persistence Time: 1.19e+004 hr
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