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N-(Adamantan-1-yl)-2-chloroacetamide
C1C2CC3CC1CC(C2)(C3)NC(=O)CCl
InChI=1S/C12H18ClNO/c13-7-11(15)14-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,14,15)
PJRVXDKETNCCKR-UHFFFAOYSA-N
CSID:57735, http://www.chemspider.com/Chemical-Structure.57735.html (accessed 05:00, Jun 1, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.40 (Adapted Stein & Brown method) Melting Pt (deg C): 133.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.39E-006 (Modified Grain method) Subcooled liquid VP: 5.37E-005 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): 94.48 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 107.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.50E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.392E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -6.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5540 Biowin2 (Non-Linear Model) : 0.2479 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2564 (weeks-months) Biowin4 (Primary Survey Model) : 3.4705 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4351 Biowin6 (MITI Non-Linear Model): 0.1253 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6564 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): 0.00716 Pa (5.37E-005 mm Hg) Log Koa (Koawin est ): 9.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000419 Octanol/air (Koa) model: 0.000564 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0149 Mackay model : 0.0324 Octanol/air (Koa) model: 0.0431 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.0747 E-12 cm3/molecule-sec Half-Life = 0.427 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.119 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0237 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 650.1 Log Koc: 2.813 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 = 1.572 (BCF = 37.35) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 9.5E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.301E+004 hours (3875 days) Half-Life from Model Lake : 1.015E+006 hours (4.228E+004 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 0.0626 10.2 1000 Water 14 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.286 8.1e+003 0 Persistence Time: 1.59e+003 hr
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