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- Double-bond stereo
(2E)-N-[1-(Adamantan-1-yl)ethyl]-3-(2-thienyl)acrylamide
CC(C12CC3CC(C1)CC(C3)C2)NC(=O)/C=C/c4cccs4
InChI=1S/C19H25NOS/c1-13(20-18(21)5-4-17-3-2-6-22-17)19-10-14-7-15(11-19)9-16(8-14)12-19/h2-6,13-16H,7-12H2,1H3,(H,20,21)/b5-4+
QBPNNMPWFZJZHQ-SNAWJCMRSA-N
CSID:4669594, http://www.chemspider.com/Chemical-Structure.4669594.html (accessed 23:28, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.59 (Adapted Stein & Brown method) Melting Pt (deg C): 192.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.91E-009 (Modified Grain method) Subcooled liquid VP: 3.37E-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): 0.4539 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2374 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.10E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.405E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -7.603 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.683 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6236 Biowin2 (Non-Linear Model) : 0.3768 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2357 (months ) Biowin4 (Primary Survey Model) : 3.4446 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1103 Biowin6 (MITI Non-Linear Model): 0.0193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3465 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): 4.49E-005 Pa (3.37E-007 mm Hg) Log Koa (Koawin est ): 12.683 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0668 Octanol/air (Koa) model: 1.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.707 Mackay model : 0.842 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.4589 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 66.1189 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.023 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.941 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.775 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.183E+005 Log Koc: 5.339 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 = 3.214 (BCF = 1638) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 6.1E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.705E+006 hours (7.103E+004 days) Half-Life from Model Lake : 1.86E+007 hours (7.749E+005 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.00864 3.5 1000 Water 6.15 1.44e+003 1000 Soil 71.5 2.88e+003 1000 Sediment 22.3 1.3e+004 0 Persistence Time: 3.36e+003 hr
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