Try beta.chemspider
- Double-bond stereo
(2E)-3-(2-Chlorophenyl)-1-(2,6-dimethyl-4-morpholinyl)-2-propen-1-one
CC1CN(CC(O1)C)C(=O)/C=C/c2ccccc2Cl
InChI=1S/C15H18ClNO2/c1-11-9-17(10-12(2)19-11)15(18)8-7-13-5-3-4-6-14(13)16/h3-8,11-12H,9-10H2,1-2H3/b8-7+
YZYVMHPZNSHYRX-BQYQJAHWSA-N
CSID:4664451, http://www.chemspider.com/Chemical-Structure.4664451.html (accessed 14:32, Jul 26, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.40 (Adapted Stein & Brown method) Melting Pt (deg C): 132.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-006 (Modified Grain method) Subcooled liquid VP: 1.98E-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): 98.33 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 490.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.215E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -9.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2947 Biowin2 (Non-Linear Model) : 0.0237 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3114 (weeks-months) Biowin4 (Primary Survey Model) : 3.4744 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1245 Biowin6 (MITI Non-Linear Model): 0.0148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2404 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): 0.00264 Pa (1.98E-005 mm Hg) Log Koa (Koawin est ): 11.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00114 Octanol/air (Koa) model: 0.205 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0394 Mackay model : 0.0833 Octanol/air (Koa) model: 0.943 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.8961 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 77.5561 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.714 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.655 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): 0.0614 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1307 Log Koc: 3.116 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 = 1.296 (BCF = 19.76) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 1.14E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.59E+007 hours (3.579E+006 days) Half-Life from Model Lake : 9.371E+008 hours (3.905E+007 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 9.69e-005 3.03 1000 Water 15.2 900 1000 Soil 84.6 1.8e+003 1000 Sediment 0.148 8.1e+003 0 Persistence Time: 1.68e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight