Try beta.chemspider
- 3 of 5 defined stereocentres
(1R,2S,8R)-1,9,10,11,12,12-Hexachloro-4,6-dioxa-5-thiatricyclo[7.2.1.0~2,8~]dodec-10-ene 5-oxide
C1[C@@H]2[C@H](COS(=O)O1)C3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl
InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8?,19?/m1/s1
RDYMFSUJUZBWLH-GDSHQCHSSA-N
CSID:4938407, http://www.chemspider.com/Chemical-Structure.4938407.html (accessed 14:57, Apr 26, 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) = 3.50 Log Kow (Exper. database match) = 3.83 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.28 (Adapted Stein & Brown method) Melting Pt (deg C): 166.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-006 (Modified Grain method) MP (exp database): 106 deg C VP (exp database): 6.00E-07 mm Hg at 25 deg C Subcooled liquid VP: 3.8E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.487 log Kow used: 3.83 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.325 mg/L (22 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol (Exper. database match) = 0.51 mg/L (20 deg C) Exper. Ref: BOWMAN,BT & SANS,WW (1983) Water Sol (Exper. database match) = 0.45 mg/L (20 deg C) Exper. Ref: BOWMAN,BT & SANS,WW (1983) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37857 mg/L Wat Sol (Exper. database match) = 0.33 Exper. Ref: TOMLIN,C (1994) Wat Sol (Exper. database match) = 0.51 Exper. Ref: BOWMAN,BT & SANS,WW (1983) Wat Sol (Exper. database match) = 0.45 Exper. Ref: BOWMAN,BT & SANS,WW (1983) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.03E-008 atm-m3/mole Group Method: Incomplete Exper Database: 6.50E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.501E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (exp database) Log Kaw used: -4.796 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.626 Log Koa (experimental database): 8.640 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6663 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.6245 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1967 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2247 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4157 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): 0.000507 Pa (3.8E-006 mm Hg) Log Koa (Exp database): 8.640 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00592 Octanol/air (Koa) model: 0.000107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.176 Mackay model : 0.321 Octanol/air (Koa) model: 0.0085 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.0519 E-12 cm3/molecule-sec Half-Life = 1.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.179 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003579 E-17 cm3/molecule-sec Half-Life = 320.239 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.249 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.199E+004 Log Koc: 4.342 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 = 2.249 (BCF = 177.5) log Kow used: 3.83 (expkow database) Volatilization from Water: Henry LC: 6.5E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 20.23 hours Half-Life from Model Lake : 389.8 hours (16.24 days) Removal In Wastewater Treatment: Total removal: 25.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.37 percent Total to Air: 2.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.31 28.3 1000 Water 5.04 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 1.37 3.89e+004 0 Persistence Time: 4.15e+003 hr
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