- Double-bond stereo
- 7 of 7 defined stereocentres
(3S,4S)-3-Ethyl-4-[(2S,4E,6R,8S,9R,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxo-4-dodecen-2-yl]-2-oxetanone
CC[C@H]1[C@@H](OC1=O)[C@@H](C)C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@H](C)CC)O)/C
InChI=1S/C21H36O4/c1-8-13(4)18(22)16(7)19(23)14(5)10-12(3)11-15(6)20-17(9-2)21(24)25-20/h10,13-18,20,22H,8-9,11H2,1-7H3/b12-10+/t13-,14-,15+,16+,17+,18-,20+/m1/s1
UNBMQQNYLCPCHS-VYNDPHDASA-N
CSID:4941432, http://www.chemspider.com/Chemical-Structure.4941432.html (accessed 13:25, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.41 (Adapted Stein & Brown method) Melting Pt (deg C): 137.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.64E-010 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 9.878 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5112 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.588E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -8.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9195 Biowin2 (Non-Linear Model) : 0.9398 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6979 (weeks-months) Biowin4 (Primary Survey Model) : 3.6753 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2149 Biowin6 (MITI Non-Linear Model): 0.0646 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5541 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): 1.37E-006 Pa (1.03E-008 mm Hg) Log Koa (Koawin est ): 11.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18 Octanol/air (Koa) model: 0.237 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.95 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.6084 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.946 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): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 540.3 Log Koc: 2.733 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 = 2.268 (BCF = 185.5) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 1.84E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.974E+006 hours (2.489E+005 days) Half-Life from Model Lake : 6.517E+007 hours (2.716E+006 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.0176 0.478 1000 Water 16.4 900 1000 Soil 80.8 1.8e+003 1000 Sediment 2.78 8.1e+003 0 Persistence Time: 1.16e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight