Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(4R,5S)-4-Allyl-5-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyl-2,6,11-dodecatrien-1-yl]-2-[(4-methoxybenzyl)oxy]-5-methyl-2-cyclopenten-1-one
CC(=C)[C@H](CC/C(=C/CC/C(=C/C[C@]1([C@@H](C=C(C1=O)OCc2ccc(cc2)OC)CC=C)C)/C)/C)O
InChI=1S/C32H44O4/c1-8-10-27-21-30(36-22-26-14-16-28(35-7)17-15-26)31(34)32(27,6)20-19-25(5)12-9-11-24(4)13-18-29(33)23(2)3/h8,11,14-17,19,21,27,29,33H,1-2,9-10,12-13,18,20,22H2,3-7H3/b24-11+,25-19+/t27-,29+,32+/m1/s1
CPDFMPRJCJUOJF-IEQQTYRLSA-N
CSID:17343270, http://www.chemspider.com/Chemical-Structure.17343270.html (accessed 11:35, May 21, 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) = 9.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.79 (Adapted Stein & Brown method) Melting Pt (deg C): 244.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.81E-015 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 2.611e-005 log Kow used: 9.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00016199 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.443E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.36 (KowWin est) Log Kaw used: -7.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2792 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9689 (months ) Biowin4 (Primary Survey Model) : 3.1581 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0766 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1821 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): 1.87E-010 Pa (1.4E-012 mm Hg) Log Koa (Koawin est ): 17.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E+004 Octanol/air (Koa) model: 4.32E+004 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 = 410.9357 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.740 Min Ozone Reaction: OVERALL Ozone Rate Constant = 94.087494 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.539 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 : 1.099E+005 Log Koc: 5.041 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 = 0.925 (BCF = 8.406) log Kow used: 9.36 (estimated) Volatilization from Water: Henry LC: 3.19E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.074E+006 hours (1.697E+005 days) Half-Life from Model Lake : 4.444E+007 hours (1.852E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00202 0.199 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
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