Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(3aS,12Z,13aR)-1,3,3a,4,5,6,7,8,9,10,11,13a-Dodecahydrocyclododeca[c]furan
O2C[C@H]1CCCCCCCC\C=C/[C@H]1C2
InChI=1S/C14H24O/c1-2-4-6-8-10-14-12-15-11-13(14)9-7-5-3-1/h7,9,13-14H,1-6,8,10-12H2/b9-7-/t13-,14+/m0/s1
QQPBNXSJUXIDLT-MHVKHXTKSA-N
CSID:5368513, http://www.chemspider.com/Chemical-Structure.5368513.html (accessed 23:29, Apr 25, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 286.02 (Adapted Stein & Brown method) Melting Pt (deg C): 29.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00659 (Modified Grain method) Subcooled liquid VP: 0.00724 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): 2.001 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55.976 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.029E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -1.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.673 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3010 Biowin2 (Non-Linear Model) : 0.0330 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7301 (weeks-months) Biowin4 (Primary Survey Model) : 3.5374 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3283 Biowin6 (MITI Non-Linear Model): 0.1927 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6894 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): 0.965 Pa (0.00724 mm Hg) Log Koa (Koawin est ): 6.673 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.11E-006 Octanol/air (Koa) model: 1.16E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000112 Mackay model : 0.000249 Octanol/air (Koa) model: 9.25E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.3297 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.453 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.00018 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2134 Log Koc: 3.329 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 = 3.174 (BCF = 1493) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 0.000556 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.993 hours Half-Life from Model Lake : 153.7 hours (6.403 days) Removal In Wastewater Treatment: Total removal: 80.13 percent Total biodegradation: 0.65 percent Total sludge adsorption: 75.80 percent Total to Air: 3.68 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0547 0.934 1000 Water 7.78 900 1000 Soil 73.2 1.8e+003 1000 Sediment 19 8.1e+003 0 Persistence Time: 1.18e+003 hr
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