Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(5R)-4-(Hydroxymethyl)-5-{(2E)-3-methyl-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]-2-penten-1-yl}-2(5H)-furanone
C[C@H]1CC[C@]2([C@H]([C@]1(C)CC/C(=C/C[C@@H]3C(=CC(=O)O3)CO)/C)CCCC2=C)C
InChI=1S/C25H38O3/c1-17(9-10-21-20(16-26)15-23(27)28-21)11-13-24(4)19(3)12-14-25(5)18(2)7-6-8-22(24)25/h9,15,19,21-22,26H,2,6-8,10-14,16H2,1,3-5H3/b17-9+/t19-,21+,22-,24+,25+/m0/s1
QQKDQHJTKIBERS-OGXBFCNVSA-N
CSID:4509061, http://www.chemspider.com/Chemical-Structure.4509061.html (accessed 20:24, 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) = 6.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.18 (Adapted Stein & Brown method) Melting Pt (deg C): 198.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-012 (Modified Grain method) Subcooled liquid VP: 2.44E-010 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): 0.01896 log Kow used: 6.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0076551 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.712E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.79 (KowWin est) Log Kaw used: -5.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5286 Biowin2 (Non-Linear Model) : 0.3252 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2208 (months ) Biowin4 (Primary Survey Model) : 3.3415 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5622 Biowin6 (MITI Non-Linear Model): 0.1568 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5179 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): 3.25E-008 Pa (2.44E-010 mm Hg) Log Koa (Koawin est ): 12.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 92.2 Octanol/air (Koa) model: 0.261 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.2621 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 51.531250 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 32.024 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.533E+004 Log Koc: 4.815 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 = 3.393e+004) log Kow used: 6.79 (estimated) Volatilization from Water: Henry LC: 1.42E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8109 hours (337.9 days) Half-Life from Model Lake : 8.862E+004 hours (3693 days) Removal In Wastewater Treatment: Total removal: 93.73 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.95 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 0.00399 0.381 1000 Water 1.69 1.44e+003 1000 Soil 31.2 2.88e+003 1000 Sediment 67.1 1.3e+004 0 Persistence Time: 4.5e+003 hr
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