- Double-bond stereo
- 5 of 5 defined stereocentres
(1S,4R,6R,13R,14S)-13-Hydroxy-4,9,13-trimethyl-17-methylene-5,15-dioxatricyclo[12.3.1.0~4,6~]octadec-9-en-16-one
C/C/1=C/CC[C@@]([C@@H]2C[C@H](CC[C@@]3([C@H](O3)CC1)C)C(=C)C(=O)O2)(C)O
InChI=1S/C20H30O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,15-17,22H,2,5,7-12H2,1,3-4H3/b13-6-/t15-,16+,17-,19+,20+/m0/s1
YKKJETNBRNDYKN-BZLNSZKZSA-N
CSID:4942913, http://www.chemspider.com/Chemical-Structure.4942913.html (accessed 10:16, Mar 29, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.51 (Adapted Stein & Brown method) Melting Pt (deg C): 171.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-010 (Modified Grain method) Subcooled liquid VP: 7.74E-009 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): 21.71 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.907 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.22E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.845E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -8.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.004 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0473 Biowin2 (Non-Linear Model) : 0.0106 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1674 (months ) Biowin4 (Primary Survey Model) : 3.2775 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3928 Biowin6 (MITI Non-Linear Model): 0.0703 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0988 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): 1.03E-006 Pa (7.74E-009 mm Hg) Log Koa (Koawin est ): 12.004 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.91 Octanol/air (Koa) model: 0.248 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.5440 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.920 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.389 Min Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 310.4 Log Koc: 2.492 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 = 2.058 (BCF = 114.3) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 9.22E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.161E+007 hours (4.839E+005 days) Half-Life from Model Lake : 1.267E+008 hours (5.279E+006 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 0.011 0.465 1000 Water 13.2 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 1.4 1.3e+004 0 Persistence Time: 1.76e+003 hr
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