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8-(5-Chloro-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)-1-isocyano-2-methyl-5-methylenedecahydro-2-naphthalenol
CC1(C(CCC(O1)(C)C2CCC(=C)C3C2C(C(CC3)(C)O)[N+]#[C-])Cl)C
InChI=1S/C21H32ClNO2/c1-13-7-8-15(21(5)12-10-16(22)19(2,3)25-21)17-14(13)9-11-20(4,24)18(17)23-6/h14-18,24H,1,7-12H2,2-5H3
WNCZWKCUIVEIGJ-UHFFFAOYSA-N
CSID:2955352, http://www.chemspider.com/Chemical-Structure.2955352.html (accessed 17:35, May 16, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.55 (Adapted Stein & Brown method) Melting Pt (deg C): 142.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-008 (Modified Grain method) Subcooled liquid VP: 5.24E-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): 0.04215 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.81853 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.04E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.873E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -6.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3825 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4974 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6806 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0235 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5411 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): 6.99E-005 Pa (5.24E-007 mm Hg) Log Koa (Koawin est ): 12.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0429 Octanol/air (Koa) model: 0.578 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.608 Mackay model : 0.775 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.3186 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.347 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.691 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4757 Log Koc: 3.677 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 = 3.872 (BCF = 7444) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 9.04E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.239E+005 hours (5162 days) Half-Life from Model Lake : 1.352E+006 hours (5.632E+004 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.11 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 0.00823 2.41 1000 Water 1.55 4.32e+003 1000 Soil 53.2 8.64e+003 1000 Sediment 45.3 3.89e+004 0 Persistence Time: 9.78e+003 hr
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