Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(1R,2R,8aR)-7-(2-Hydroxy-2-propanyl)-1,8a-dimethyl-6-oxo-1,2,3,4,6,8a-hexahydro-2-naphthalenyl (2Z)-3-(methylsulfanyl)acrylate
C[C@H]1[C@@H](CCC2=CC(=O)C(=C[C@]12C)C(C)(C)O)OC(=O)/C=C\SC
InChI=1S/C19H26O4S/c1-12-16(23-17(21)8-9-24-5)7-6-13-10-15(20)14(18(2,3)22)11-19(12,13)4/h8-12,16,22H,6-7H2,1-5H3/b9-8-/t12-,16+,19+/m0/s1
SMMJMIYMTKDUOP-UIWQCLFSSA-N
CSID:4581466, http://www.chemspider.com/Chemical-Structure.4581466.html (accessed 13:37, May 21, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.01 (Adapted Stein & Brown method) Melting Pt (deg C): 175.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-010 (Modified Grain method) Subcooled liquid VP: 1.13E-008 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): 7.157 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.185 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.004E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -11.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3938 Biowin2 (Non-Linear Model) : 0.1433 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1182 (months ) Biowin4 (Primary Survey Model) : 3.2419 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3573 Biowin6 (MITI Non-Linear Model): 0.0436 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9055 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): 1.51E-006 Pa (1.13E-008 mm Hg) Log Koa (Koawin est ): 14.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99 Octanol/air (Koa) model: 114 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.0319 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 97.6919 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.351 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.314 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.400000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.487500 E-17 cm3/molecule-sec [Trans-] Half-Life = 19.646 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 18.490 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 278.6 Log Koc: 2.445 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.326E-004 L/mol-sec Kb Half-Life at pH 8: 23.550 years Kb Half-Life at pH 7: 235.501 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.946 (BCF = 88.27) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 1.45E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.559E+009 hours (3.15E+008 days) Half-Life from Model Lake : 8.246E+010 hours (3.436E+009 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 6.67e-005 2.38 1000 Water 9.32 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.69 1.3e+004 0 Persistence Time: 2.81e+003 hr
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