Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(4E,4aS,7E,11aR)-7-Methyl-11-methylene-4-(4-methyl-3-penten-1-ylidene)-4,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-1(3H)-one
C/C/1=C\CCC(=C)[C@H]2[C@H](CC1)/C(=C\CC=C(C)C)/COC2=O
InChI=1S/C20H28O2/c1-14(2)7-5-10-17-13-22-20(21)19-16(4)9-6-8-15(3)11-12-18(17)19/h7-8,10,18-19H,4-6,9,11-13H2,1-3H3/b15-8+,17-10-/t18-,19+/m1/s1
XNRBKWSISMUNFK-GEUXUOHFSA-N
CSID:8532914, http://www.chemspider.com/Chemical-Structure.8532914.html (accessed 23:43, Apr 26, 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) = 6.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.32 (Adapted Stein & Brown method) Melting Pt (deg C): 124.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.79E-007 (Modified Grain method) Subcooled liquid VP: 3.72E-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): 0.04231 log Kow used: 6.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11471 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.15E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.541E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.39 (KowWin est) Log Kaw used: -0.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.160 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7787 Biowin2 (Non-Linear Model) : 0.9438 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6754 (weeks-months) Biowin4 (Primary Survey Model) : 3.6432 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3672 Biowin6 (MITI Non-Linear Model): 0.1046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0936 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): 0.000496 Pa (3.72E-006 mm Hg) Log Koa (Koawin est ): 7.160 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00605 Octanol/air (Koa) model: 3.55E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.179 Mackay model : 0.326 Octanol/air (Koa) model: 0.000284 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.4707 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.808 Min Ozone Reaction: OVERALL Ozone Rate Constant = 130.199997 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.675 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.253 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.765E+004 Log Koc: 4.890 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 = 4.223 (BCF = 1.671e+004) log Kow used: 6.39 (estimated) Volatilization from Water: Henry LC: 0.00415 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.013 hours Half-Life from Model Lake : 167.3 hours (6.971 days) Removal In Wastewater Treatment: Total removal: 93.47 percent Total biodegradation: 0.76 percent Total sludge adsorption: 91.46 percent Total to Air: 1.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00388 0.167 1000 Water 2.7 900 1000 Soil 35.6 1.8e+003 1000 Sediment 61.7 8.1e+003 0 Persistence Time: 2.43e+003 hr
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