- Double-bond stereo
- 1 of 2 defined stereocentres
(8E)-1-[(2R)-2-(Hydroxymethyl)-1-pyrrolidinyl]-2-methyl-8-decene-1,3-dione
C/C=C/CCCCC(=O)C(C)C(=O)N1CCC[C@@H]1CO
InChI=1S/C16H27NO3/c1-3-4-5-6-7-10-15(19)13(2)16(20)17-11-8-9-14(17)12-18/h3-4,13-14,18H,5-12H2,1-2H3/b4-3+/t13?,14-/m1/s1
LCDBRGPJMWXDGF-RTEOAJGCSA-N
CSID:9612357, http://www.chemspider.com/Chemical-Structure.9612357.html (accessed 16:18, Apr 20, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.46 (Adapted Stein & Brown method) Melting Pt (deg C): 148.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.47E-009 (Modified Grain method) Subcooled liquid VP: 9.75E-008 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): 141.8 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9370.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.75E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.428E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -12.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.836 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0977 Biowin2 (Non-Linear Model) : 0.9854 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9589 (weeks ) Biowin4 (Primary Survey Model) : 4.0235 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5617 Biowin6 (MITI Non-Linear Model): 0.4624 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9713 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.3E-005 Pa (9.75E-008 mm Hg) Log Koa (Koawin est ): 14.836 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.231 Octanol/air (Koa) model: 168 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.893 Mackay model : 0.949 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.7471 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 105.3471 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.313 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.218 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 80.91 Log Koc: 1.908 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 = 1.144 (BCF = 13.93) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 8.75E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.122E+011 hours (4.677E+009 days) Half-Life from Model Lake : 1.224E+012 hours (5.102E+010 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 1.75e-006 1.17 1000 Water 19.3 360 1000 Soil 80.5 720 1000 Sediment 0.114 3.24e+003 0 Persistence Time: 746 hr
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