- Double-bond stereo
- 4 of 4 defined stereocentres
(7R,8R,8aR)-5-Chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-7,8-dihydroxy-7-methyl-1,7,8,8a-tetrahydro-6H-isochromen-6-one
CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@]([C@@H]([C@H]2CO1)O)(C)O)Cl
InChI=1S/C19H25ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-9,11,15,17,21,23H,5,10H2,1-4H3/b7-6+,12-8+/t11-,15-,17+,19+/m0/s1
GJRRBURMULHWIH-WPHCLLNESA-N
CSID:4953150, http://www.chemspider.com/Chemical-Structure.4953150.html (accessed 22:04, Apr 19, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.43 (Adapted Stein & Brown method) Melting Pt (deg C): 186.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-011 (Modified Grain method) Subcooled liquid VP: 1.32E-009 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): 0.2373 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.618 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.283E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -5.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1024 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1629 (months ) Biowin4 (Primary Survey Model) : 3.1821 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0812 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8225 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): 1.76E-007 Pa (1.32E-009 mm Hg) Log Koa (Koawin est ): 10.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17 Octanol/air (Koa) model: 0.0137 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.523 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 273.7679 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.130 Min Ozone Reaction: OVERALL Ozone Rate Constant = 37.986977 E-17 cm3/molecule-sec Half-Life = 0.030 Days (at 7E11 mol/cm3) Half-Life = 43.442 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.39 Log Koc: 1.017 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 = 3.267 (BCF = 1848) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 6.19E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.777E+004 hours (740.4 days) Half-Life from Model Lake : 1.94E+005 hours (8084 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 0.00808 0.409 1000 Water 7.84 1.44e+003 1000 Soil 59.1 2.88e+003 1000 Sediment 33.1 1.3e+004 0 Persistence Time: 2.38e+003 hr
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