Try beta.chemspider
- 8 of 8 defined stereocentres
(2R,4a'R,4b'S,6a'S,9a'S,9b'R,10'S,11'S)-11'-Chloro-10'-hydroxy-4a',6a'-dimethyl-3,4,4',4a',4b',5',6',6a',8',9',9a',9b',10',11'-tetradecahydro-2'H,5H-spiro[furan-2,7'-indeno[4,5-h]isochromene]-2',5-dio ne
Cl[C@H]5C\1=C\C(=O)OC[C@@]/1([C@@H]4[C@H]([C@H]3[C@]([C@@]2(OC(=O)CC2)CC3)(C)CC4)[C@@H]5O)C
InChI=1S/C21H27ClO5/c1-19-10-26-15(24)9-13(19)17(22)18(25)16-11(19)3-6-20(2)12(16)4-7-21(20)8-5-14(23)27-21/h9,11-12,16-18,25H,3-8,10H2,1-2H3/t11-,12-,16+,17-,18-,19+,20-,21+/m0/s1
CGRIFLJCAREFGT-NTAFQHNASA-N
CSID:8772201, http://www.chemspider.com/Chemical-Structure.8772201.html (accessed 05:17, 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) = 0.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.61 (Adapted Stein & Brown method) Melting Pt (deg C): 229.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.84E-014 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 1579 log Kow used: 0.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.468 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.909E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.97 (KowWin est) Log Kaw used: -9.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4035 Biowin2 (Non-Linear Model) : 0.4147 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9573 (months ) Biowin4 (Primary Survey Model) : 3.3044 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7972 Biowin6 (MITI Non-Linear Model): 0.2068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5803 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): 1.87E-009 Pa (1.4E-011 mm Hg) Log Koa (Koawin est ): 10.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E+003 Octanol/air (Koa) model: 0.0121 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.493 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.9387 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.471 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 1772 Log Koc: 3.248 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: 0.97 (estimated) Volatilization from Water: Henry LC: 4.62E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.518E+008 hours (1.049E+007 days) Half-Life from Model Lake : 2.747E+009 hours (1.145E+008 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.182 4.1 1000 Water 48.7 1.44e+003 1000 Soil 51 2.88e+003 1000 Sediment 0.104 1.3e+004 0 Persistence Time: 855 hr
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