Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(2R,3R,3aR,6E,10E,11aR)-3,5',5',6,10-Pentamethyl-3a,4,5,8,9,11a-hexahydro-3H,5'H-spiro[cyclodeca[b]furan-2,2'-furan]
C[C@@H]1[C@H]2CC/C(=C/CC/C(=C/[C@@H]2O[C@@]13C=CC(O3)(C)C)/C)/C
InChI=1S/C20H30O2/c1-14-7-6-8-15(2)13-18-17(10-9-14)16(3)20(21-18)12-11-19(4,5)22-20/h7,11-13,16-18H,6,8-10H2,1-5H3/b14-7+,15-13+/t16-,17-,18+,20-/m1/s1
SKBMVFLRYDINQT-ZTPOLTEHSA-N
CSID:4948088, http://www.chemspider.com/Chemical-Structure.4948088.html (accessed 18:25, 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) = 7.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.93 (Adapted Stein & Brown method) Melting Pt (deg C): 120.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-005 (Modified Grain method) Subcooled liquid VP: 0.000148 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): 0.008368 log Kow used: 7.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15909 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.39E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.990E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.20 (KowWin est) Log Kaw used: -2.583 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.783 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4590 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0892 (months ) Biowin4 (Primary Survey Model) : 3.0850 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0935 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4005 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): 0.0197 Pa (0.000148 mm Hg) Log Koa (Koawin est ): 9.783 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000152 Octanol/air (Koa) model: 0.00149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00546 Mackay model : 0.012 Octanol/air (Koa) model: 0.106 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 253.4221 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.506 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.175003 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.150 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3788 Log Koc: 3.578 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 = 4.531 (BCF = 3.394e+004) log Kow used: 7.20 (estimated) Volatilization from Water: Henry LC: 6.39E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 17.71 hours Half-Life from Model Lake : 339 hours (14.13 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.00257 0.243 1000 Water 1.51 1.44e+003 1000 Soil 30.3 2.88e+003 1000 Sediment 68.1 1.3e+004 0 Persistence Time: 4.56e+003 hr
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