Try beta.chemspider
- 3 of 3 defined stereocentres
[(1'S,7a'R)-1'-[(2S)-6-Methyl-2-heptanyl]-2',3',6',7'-tetrahydrospiro[1,3-dioxolane-2,5'-inden]-7a'(1'H)-yl]methyl methanesulfonate
O=S(=O)(OC[C@@]32\C(=C/C1(OCCO1)CC2)CC[C@H]3[C@@H](C)CCCC(C)C)C
InChI=1S/C21H36O5S/c1-16(2)6-5-7-17(3)19-9-8-18-14-21(24-12-13-25-21)11-10-20(18,19)15-26-27(4,22)23/h14,16-17,19H,5-13,15H2,1-4H3/t17-,19-,20-/m0/s1
OLYMMFCADRMQTB-IHPCNDPISA-N
CSID:9102741, http://www.chemspider.com/Chemical-Structure.9102741.html (accessed 18:19, May 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) = 6.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.22 (Adapted Stein & Brown method) Melting Pt (deg C): 191.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99E-009 (Modified Grain method) Subcooled liquid VP: 3.86E-007 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): 0.009814 log Kow used: 6.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36999 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.754E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.43 (KowWin est) Log Kaw used: -5.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5057 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8724 (months ) Biowin4 (Primary Survey Model) : 2.9434 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1064 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6471 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): 5.15E-005 Pa (3.86E-007 mm Hg) Log Koa (Koawin est ): 12.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0583 Octanol/air (Koa) model: 0.532 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.678 Mackay model : 0.823 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.2563 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.104 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): 0.751 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8428 Log Koc: 3.926 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 = 4.251 (BCF = 1.781e+004) log Kow used: 6.43 (estimated) Volatilization from Water: Henry LC: 3.04E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.855E+004 hours (1606 days) Half-Life from Model Lake : 4.207E+005 hours (1.753E+004 days) Removal In Wastewater Treatment: Total removal: 93.33 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.55 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 0.019 2.02 1000 Water 2 1.44e+003 1000 Soil 34.5 2.88e+003 1000 Sediment 63.5 1.3e+004 0 Persistence Time: 4.42e+003 hr
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