Try beta.chemspider
- 7 of 7 defined stereocentres
[(1S,2R,5S,6S,7S,9S,10R)-10,13,13-Trimethyl-5,7-dipropyl-4,8-dioxa-3-azatetracyclo[8.2.1.0~2,9~.0~3,7~]tridec-6-yl]methyl 4-methylbenzenesulfonate
O=S(=O)(OC[C@H]4[C@@H](ON1[C@]4(O[C@@H]2[C@H]1[C@H]3CC[C@]2(C)C3(C)C)CCC)CCC)c5ccc(cc5)C
InChI=1S/C27H41NO5S/c1-7-9-22-21(17-31-34(29,30)19-12-10-18(3)11-13-19)27(15-8-2)28(33-22)23-20-14-16-26(6,24(23)32-27)25(20,4)5/h10-13,20-24H,7-9,14-17H2,1-6H3/t20-,21+,22+,23-,24-,26+,27+/m1/s1
RNKDFDXPVAQKJG-IAZJMOGUSA-N
CSID:8249910, http://www.chemspider.com/Chemical-Structure.8249910.html (accessed 11:20, May 4, 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) = 7.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.60 (Adapted Stein & Brown method) Melting Pt (deg C): 233.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-011 (Modified Grain method) Subcooled liquid VP: 2E-009 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): 0.0003736 log Kow used: 7.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011661 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.974E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.42 (KowWin est) Log Kaw used: -8.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.783 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3310 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3927 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5998 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1212 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4880 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): 2.67E-007 Pa (2E-009 mm Hg) Log Koa (Koawin est ): 15.783 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.3 Octanol/air (Koa) model: 1.49E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.3101 E-12 cm3/molecule-sec Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.833 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.322E+006 Log Koc: 6.726 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 = 4.236 (BCF = 1.722e+004) log Kow used: 7.42 (estimated) Volatilization from Water: Henry LC: 1.06E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.225E+007 hours (5.103E+005 days) Half-Life from Model Lake : 1.336E+008 hours (5.567E+006 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.0143 5.67 1000 Water 0.718 4.32e+003 1000 Soil 44.9 8.64e+003 1000 Sediment 54.3 3.89e+004 0 Persistence Time: 1.19e+004 hr
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