Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(3E)-3-{2-[(1R,2S,4aS,8aS)-5,5,8a-Trimethyloctahydro-1H-spiro[naphthalene-2,2'-oxiran]-1-yl]ethylidene}dihydro-2(3H)-furanone
C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C/C=C/4\CCOC4=O)CO3)(C)C
InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5+/t15-,16+,19-,20+/m0/s1
MBPTXJNHCBXMBP-SDIIOJARSA-N
CSID:9316811, http://www.chemspider.com/Chemical-Structure.9316811.html (accessed 22:40, Apr 23, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.10 (Adapted Stein & Brown method) Melting Pt (deg C): 157.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-007 (Modified Grain method) Subcooled liquid VP: 4.46E-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): 1.054 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.86457 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-006 atm-m3/mole Group Method: 2.08E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.872E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -4.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1290 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9906 (months ) Biowin4 (Primary Survey Model) : 3.1472 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5523 Biowin6 (MITI Non-Linear Model): 0.2724 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4195 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): 0.000595 Pa (4.46E-006 mm Hg) Log Koa (Koawin est ): 8.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00504 Octanol/air (Koa) model: 0.000203 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.154 Mackay model : 0.288 Octanol/air (Koa) model: 0.016 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.9319 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.216 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.221 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6797 Log Koc: 3.832 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 = 2.869 (BCF = 739) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 1.26E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 831 hours (34.63 days) Half-Life from Model Lake : 9216 hours (384 days) Removal In Wastewater Treatment: Total removal: 62.67 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.07 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0491 2.02 1000 Water 11.1 1.44e+003 1000 Soil 74.1 2.88e+003 1000 Sediment 14.8 1.3e+004 0 Persistence Time: 1.9e+003 hr
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