- Double-bond stereo
(3Z,7Z)-16,18-Dichloro-11,22-dihydroxy-4,8,19,19-tetramethyl-20-oxatetracyclo[11.7.1.1~10,14~.0~1,16~]docosa-3,7,10(22),11,13-pentaene-15,21-dione
C/C/1=C/CC23C(=O)c4cc(c(c(c4C(=O)C2(CC(C(O3)(C)C)Cl)Cl)O)C/C(=C\CC1)/C)O
InChI=1S/C25H28Cl2O5/c1-13-6-5-7-14(2)10-15-17(28)11-16-19(20(15)29)22(31)24(27)12-18(26)23(3,4)32-25(24,9-8-13)21(16)30/h7-8,11,18,28-29H,5-6,9-10,12H2,1-4H3/b13-8-,14-7-
JBVAFOMCWIFYSA-LUGOROIYSA-N
CSID:4943390, http://www.chemspider.com/Chemical-Structure.4943390.html (accessed 08:53, Mar 29, 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) = 6.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.70 (Adapted Stein & Brown method) Melting Pt (deg C): 255.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-015 (Modified Grain method) Subcooled liquid VP: 1E-012 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): 0.005708 log Kow used: 6.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.366 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.359E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.80 (KowWin est) Log Kaw used: -13.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3027 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1413 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4512 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0858 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1987 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): 1.33E-010 Pa (1E-012 mm Hg) Log Koa (Koawin est ): 20.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E+004 Octanol/air (Koa) model: 2.96E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.7655 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.691 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.664E+004 Log Koc: 4.753 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 = 3.699 (BCF = 4997) log Kow used: 6.80 (estimated) Volatilization from Water: Henry LC: 1.28E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.002E+012 hours (4.173E+010 days) Half-Life from Model Lake : 1.093E+013 hours (4.552E+011 days) Removal In Wastewater Treatment: Total removal: 93.73 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.96 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 0.000727 0.26 1000 Water 0.823 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 53.1 3.89e+004 0 Persistence Time: 1.16e+004 hr
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