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- Double-bond stereo
- 2 of 3 defined stereocentres
1-[(2R,4E)-3-Hydroxy-2,4-dimethyl-4-dodecenoyl]-L-proline
O=C(O)[C@@H]1CCCN1C(=O)[C@H](C)C(O)C(\C)=C\CCCCCCC
InChI=1S/C19H33NO4/c1-4-5-6-7-8-9-11-14(2)17(21)15(3)18(22)20-13-10-12-16(20)19(23)24/h11,15-17,21H,4-10,12-13H2,1-3H3,(H,23,24)/b14-11+/t15-,16+,17?/m1/s1
JFFANXXIOVCBBG-ZSVBRUDFSA-N
Date of deprecation: 13:33, Feb 22, 2024 Reason for deprecation: Deprecate record: Testing Bad record 2
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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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.53 (Adapted Stein & Brown method) Melting Pt (deg C): 198.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-011 (Modified Grain method) Subcooled liquid VP: 8.4E-010 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): 2.226 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 617.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.07E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.468E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -12.539 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.649 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1359 Biowin2 (Non-Linear Model) : 0.9888 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2177 (weeks ) Biowin4 (Primary Survey Model) : 4.3475 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4453 Biowin6 (MITI Non-Linear Model): 0.2305 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5386 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): 1.12E-007 Pa (8.4E-010 mm Hg) Log Koa (Koawin est ): 16.649 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.8 Octanol/air (Koa) model: 1.09E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.1334 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.861 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 225.3 Log Koc: 2.353 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 = 0.500 (BCF = 3.162) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 7.07E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.526E+011 hours (6.358E+009 days) Half-Life from Model Lake : 1.665E+012 hours (6.936E+010 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 0.000167 0.466 1000 Water 15.5 360 1000 Soil 81.9 720 1000 Sediment 2.51 3.24e+003 0 Persistence Time: 799 hr
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