Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(1S,2E,6E,10Z,14S)-14-Hydroxy-3-isopropyl-6,14-dimethyl-15-oxabicyclo[8.4.2]hexadeca-2,6,10-trien-16-one
C/C/1=C\CC/C/2=C/CC[C@]([C@H](/C=C(\CC1)/C(C)C)OC2=O)(C)O
InChI=1S/C20H30O3/c1-14(2)17-11-10-15(3)7-5-8-16-9-6-12-20(4,22)18(13-17)23-19(16)21/h7,9,13-14,18,22H,5-6,8,10-12H2,1-4H3/b15-7+,16-9-,17-13+/t18-,20-/m0/s1
YQPCUQLZJRRTCQ-BDXAJSENSA-N
CSID:10257971, http://www.chemspider.com/Chemical-Structure.10257971.html (accessed 14:26, May 21, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.66 (Adapted Stein & Brown method) Melting Pt (deg C): 162.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.42E-010 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 2.032 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8732 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.19E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.115E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -5.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5862 Biowin2 (Non-Linear Model) : 0.6991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4235 (weeks-months) Biowin4 (Primary Survey Model) : 3.4638 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2764 Biowin6 (MITI Non-Linear Model): 0.0780 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7116 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): 1.55E-006 Pa (1.16E-008 mm Hg) Log Koa (Koawin est ): 10.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94 Octanol/air (Koa) model: 0.00519 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 0.293 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.1872 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 93.393753 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.670 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3418 Log Koc: 3.534 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 = 3.071 (BCF = 1179) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 9.19E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.137E+004 hours (473.8 days) Half-Life from Model Lake : 1.242E+005 hours (5175 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 0.00817 0.233 1000 Water 12.5 900 1000 Soil 64.4 1.8e+003 1000 Sediment 23.1 8.1e+003 0 Persistence Time: 1.36e+003 hr
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