Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(6Z,8S)-8-(Iodomethyl)-1-(4-methoxybenzyl)-3,4,5,8-tetrahydro-2(1H)-azocinone
COc1ccc(cc1)CN2[C@@H](/C=C\CCCC2=O)CI
InChI=1S/C16H20INO2/c1-20-15-9-7-13(8-10-15)12-18-14(11-17)5-3-2-4-6-16(18)19/h3,5,7-10,14H,2,4,6,11-12H2,1H3/b5-3-/t14-/m0/s1
QXKNMNZHLSNGGS-MFBWXBCUSA-N
CSID:4581974, http://www.chemspider.com/Chemical-Structure.4581974.html (accessed 00:44, Jul 6, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.51 (Adapted Stein & Brown method) Melting Pt (deg C): 174.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-008 (Modified Grain method) Subcooled liquid VP: 5.05E-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): 1.152 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0587 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.07E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.292E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -8.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.021 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9062 Biowin2 (Non-Linear Model) : 0.9226 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2355 (months ) Biowin4 (Primary Survey Model) : 3.5745 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0011 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4641 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): 6.73E-005 Pa (5.05E-007 mm Hg) Log Koa (Koawin est ): 13.021 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0446 Octanol/air (Koa) model: 2.58 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.617 Mackay model : 0.781 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.0163 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.309 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.699 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.259E+004 Log Koc: 4.100 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 = 2.470 (BCF = 295) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 3.07E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.743E+007 hours (1.56E+006 days) Half-Life from Model Lake : 4.084E+008 hours (1.701E+007 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.000431 0.902 1000 Water 8.41 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 3.38 1.3e+004 0 Persistence Time: 2.92e+003 hr
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