- Double-bond stereo
- 2 of 2 defined stereocentres
(6R,7S,8E,10Z)-7-[2-(3-Furyl)ethyl]-6,7-dimethyl-4,5,6,7-tetrahydrocyclodeca[c]furan-1(3H)-one
C[C@@H]1CCC2=C(/C=C\C=C\[C@@]1(C)CCc3ccoc3)C(=O)OC2
InChI=1S/C20H24O3/c1-15-6-7-17-14-23-19(21)18(17)5-3-4-10-20(15,2)11-8-16-9-12-22-13-16/h3-5,9-10,12-13,15H,6-8,11,14H2,1-2H3/b5-3-,10-4+/t15-,20+/m1/s1
YOTWCVLUMOQAFC-CIGQNIJYSA-N
CSID:558776, http://www.chemspider.com/Chemical-Structure.558776.html (accessed 01:07, Oct 3, 2023)
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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.76 (Adapted Stein & Brown method) Melting Pt (deg C): 160.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.62E-008 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 0.2115 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13688 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.66E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.287E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -2.825 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6437 Biowin2 (Non-Linear Model) : 0.8184 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3620 (weeks-months) Biowin4 (Primary Survey Model) : 3.4040 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3096 Biowin6 (MITI Non-Linear Model): 0.0954 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4822 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): 0.00022 Pa (1.65E-006 mm Hg) Log Koa (Koawin est ): 8.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0136 Octanol/air (Koa) model: 5.07E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.33 Mackay model : 0.522 Octanol/air (Koa) model: 0.00404 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.0118 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 89.534996 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.431 Min Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.072E+005 Log Koc: 5.030 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 = 3.530 (BCF = 3386) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 3.66E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 30.08 hours (1.253 days) Half-Life from Model Lake : 476.3 hours (19.85 days) Removal In Wastewater Treatment: Total removal: 88.19 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.32 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00721 0.242 1000 Water 6.99 900 1000 Soil 49.2 1.8e+003 1000 Sediment 43.8 8.1e+003 0 Persistence Time: 1.77e+003 hr
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