Try beta.chemspider
- 4 of 4 defined stereocentres
(1S,2R,7S,8R)-2,7-Dichloro-4-methoxy-5-(phenylsulfanyl)tricyclo[6.2.1.0~2,7~]undeca-4,9-diene-3,6-dione
O=C2C(/OC)=C(/Sc1ccccc1)C(=O)[C@]3(Cl)[C@@]2(Cl)[C@@H]4\C=C/[C@H]3C4
InChI=1S/C18H14Cl2O3S/c1-23-13-14(24-12-5-3-2-4-6-12)16(22)18(20)11-8-7-10(9-11)17(18,19)15(13)21/h2-8,10-11H,9H2,1H3/t10-,11+,17-,18+/m1/s1
ROJHCPNYIQGLTO-BRPKYSJZSA-N
CSID:8771359, http://www.chemspider.com/Chemical-Structure.8771359.html (accessed 21:41, Jun 15, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.87 (Adapted Stein & Brown method) Melting Pt (deg C): 197.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-009 (Modified Grain method) Subcooled liquid VP: 1.87E-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): 7.417 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.61077 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.948E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -10.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.287 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2302 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5544 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7403 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0507 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4294 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): 2.49E-005 Pa (1.87E-007 mm Hg) Log Koa (Koawin est ): 13.287 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.12 Octanol/air (Koa) model: 4.75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.813 Mackay model : 0.906 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.6135 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.681 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.875000 E-17 cm3/molecule-sec Half-Life = 0.055 Days (at 7E11 mol/cm3) Half-Life = 1.318 Hrs Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 885 Log Koc: 2.947 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 = 1.763 (BCF = 57.9) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.716E+008 hours (2.382E+007 days) Half-Life from Model Lake : 6.236E+009 hours (2.598E+008 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 2.79e-005 0.669 1000 Water 5.78 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 0.275 3.89e+004 0 Persistence Time: 7e+003 hr
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