Try beta.chemspider
- Double-bond stereo
- 2 of 3 defined stereocentres
4-{(3E,7E)-10-[(1S,5R)-1-Acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyl-3,7-decadien-1-yl}-5-hydroxy-2(5H)-furanone
C/C(=C\CCC1=CC(=O)OC1O)/CC/C=C(\C)/CC[C@]2([C@@H](CCC2(C)C)O)C(=O)C
InChI=1S/C25H38O5/c1-17(10-7-11-20-16-22(28)30-23(20)29)8-6-9-18(2)12-15-25(19(3)26)21(27)13-14-24(25,4)5/h9-10,16,21,23,27,29H,6-8,11-15H2,1-5H3/b17-10+,18-9+/t21-,23?,25-/m1/s1
BDWHNXBIFYPWRV-QSHAYMRXSA-N
CSID:9502512, http://www.chemspider.com/Chemical-Structure.9502512.html (accessed 10:58, May 11, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.99 (Adapted Stein & Brown method) Melting Pt (deg C): 237.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.65E-015 (Modified Grain method) Subcooled liquid VP: 1.12E-012 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): 0.03334 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5523 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 : 5.29E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.334E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -9.665 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6789 Biowin2 (Non-Linear Model) : 0.3730 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2876 (weeks-months) Biowin4 (Primary Survey Model) : 3.4026 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7673 Biowin6 (MITI Non-Linear Model): 0.3779 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4105 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): 1.49E-010 Pa (1.12E-012 mm Hg) Log Koa (Koawin est ): 15.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+004 Octanol/air (Koa) model: 543 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.0356 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.524 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 93.393753 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.670 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 : 293.6 Log Koc: 2.468 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 = 3.671 (BCF = 4685) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 5.29E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.264E+008 hours (9.435E+006 days) Half-Life from Model Lake : 2.47E+009 hours (1.029E+008 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 0.00522 0.23 1000 Water 5.89 900 1000 Soil 41.7 1.8e+003 1000 Sediment 52.4 8.1e+003 0 Persistence Time: 2.09e+003 hr
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