Try beta.chemspider
- 1 of 1 defined stereocentres
2-Chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
ClCC(=O)N[C@@H](c1ccc2OCCOc2c1)C(C)C
InChI=1S/C14H18ClNO3/c1-9(2)14(16-13(17)8-15)10-3-4-11-12(7-10)19-6-5-18-11/h3-4,7,9,14H,5-6,8H2,1-2H3,(H,16,17)/t14-/m1/s1
FGDQPBZQAFSOMK-CQSZACIVSA-N
CSID:7785575, http://www.chemspider.com/Chemical-Structure.7785575.html (accessed 09:00, Jul 12, 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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.11 (Adapted Stein & Brown method) Melting Pt (deg C): 169.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.91E-008 (Modified Grain method) Subcooled liquid VP: 2.14E-006 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): 678.5 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18900 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.07E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.802E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -8.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.062 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0165 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3274 (weeks-months) Biowin4 (Primary Survey Model) : 3.5237 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0055 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1864 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): 0.000285 Pa (2.14E-006 mm Hg) Log Koa (Koawin est ): 10.062 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0105 Octanol/air (Koa) model: 0.00283 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.275 Mackay model : 0.457 Octanol/air (Koa) model: 0.185 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 303.8737 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.343 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.366 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.39 Log Koc: 1.788 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 = 0.519 (BCF = 3.301) log Kow used: 1.58 (estimated) Volatilization from Water: Henry LC: 8.07E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.222E+007 hours (5.092E+005 days) Half-Life from Model Lake : 1.333E+008 hours (5.555E+006 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.0013 0.652 1000 Water 31.6 900 1000 Soil 68.4 1.8e+003 1000 Sediment 0.0836 8.1e+003 0 Persistence Time: 1.2e+003 hr
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