Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-Tetramethyl-2-oxo-4-oxatricyclo[10.3.1.0~3,5~]hexadec-8-ene-16-carbaldehyde
C[C@@H]1CC[C@@H]2[C@@H]([C@]1(CC/C(=C/CC[C@@]3([C@@H](C2=O)O3)C)/C)C)C=O
InChI=1S/C20H30O3/c1-13-6-5-10-20(4)18(23-20)17(22)15-8-7-14(2)19(3,11-9-13)16(15)12-21/h6,12,14-16,18H,5,7-11H2,1-4H3/b13-6+/t14-,15-,16+,18-,19+,20-/m1/s1
VEIJXOFPJWWIIJ-DCXFOUBQSA-N
CSID:8194372, http://www.chemspider.com/Chemical-Structure.8194372.html (accessed 13:40, Jun 1, 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) = 6.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.86 (Adapted Stein & Brown method) Melting Pt (deg C): 148.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.93E-007 (Modified Grain method) Subcooled liquid VP: 7.08E-006 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): 0.04685 log Kow used: 6.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83.509 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.46E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.515E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.22 (KowWin est) Log Kaw used: -6.516 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.736 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1722 Biowin2 (Non-Linear Model) : 0.1595 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0623 (months ) Biowin4 (Primary Survey Model) : 3.2461 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6065 Biowin6 (MITI Non-Linear Model): 0.1990 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3130 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): 0.000944 Pa (7.08E-006 mm Hg) Log Koa (Koawin est ): 12.736 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00318 Octanol/air (Koa) model: 1.34 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.103 Mackay model : 0.203 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.7471 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.918 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): 0.153 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 459.3 Log Koc: 2.662 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.019E-004 L/mol-sec Ka Half-Life at pH 7: 1087.632 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.088 (BCF = 1.224e+004) log Kow used: 6.22 (estimated) Volatilization from Water: Henry LC: 7.46E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.401E+005 hours (5836 days) Half-Life from Model Lake : 1.528E+006 hours (6.367E+004 days) Removal In Wastewater Treatment: Total removal: 92.90 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.12 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 0.0044 0.474 1000 Water 2.33 1.44e+003 1000 Soil 37.1 2.88e+003 1000 Sediment 60.5 1.3e+004 0 Persistence Time: 4.29e+003 hr
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