Try beta.chemspider
- 8 of 8 defined stereocentres
{(1R,2R,5R)-2-[(1aS,4aS,7S,8aR)-7-Hydroxy-4a-methyl-4-oxo-4,4a,5,6,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-3-yl]-1-methyl-5-[(2R)-6-methyl-5-methylene-2-heptanyl]cyclopentyl}acetaldehyde
O=CC[C@]4(C)[C@@H]([C@H](C)CCC(=C)/C(C)C)CC[C@H]4C=1C(=O)[C@]3(CC[C@H](O)C[C@@]32O[C@H]2C=1)C
InChI=1S/C28H42O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h14-15,17,19-20,22-24,30H,3,7-13,16H2,1-2,4-6H3/t19-,20+,22-,23+,24+,26-,27-,28+/m1/s1
WXLRMCWJGIIWNT-JIJRDBPRSA-N
CSID:8798445, http://www.chemspider.com/Chemical-Structure.8798445.html (accessed 16:45, May 10, 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) = 6.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.03 (Adapted Stein & Brown method) Melting Pt (deg C): 217.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.2E-013 (Modified Grain method) Subcooled liquid VP: 9.21E-011 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): 0.0217 log Kow used: 6.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.04368 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Epoxides Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.69E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.201E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.32 (KowWin est) Log Kaw used: -11.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0879 Biowin2 (Non-Linear Model) : 0.0175 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7358 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0429 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5058 Biowin6 (MITI Non-Linear Model): 0.0663 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8748 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): 1.23E-008 Pa (9.21E-011 mm Hg) Log Koa (Koawin est ): 17.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 244 Octanol/air (Koa) model: 1.63E+005 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 = 187.0208 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.686 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 Hrs 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 : 2326 Log Koc: 3.367 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 3.243E+008 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 7.603E+007 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.021 seconds [cis-isomer] Ka Half-Life at pH 7: 0.091 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.163 (BCF = 1.454e+004) log Kow used: 6.32 (estimated) Volatilization from Water: Henry LC: 7.69E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.602E+010 hours (6.674E+008 days) Half-Life from Model Lake : 1.747E+011 hours (7.281E+009 days) Removal In Wastewater Treatment: Total removal: 93.13 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.35 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 0.000846 0.961 1000 Water 0.96 4.32e+003 1000 Soil 54.5 8.64e+003 1000 Sediment 44.6 3.89e+004 0 Persistence Time: 1.28e+004 hr
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