Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(7R,8R)-5-Chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-7,8-dihydro-6H-isochromen-6-one
CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@]([C@@H](C2=CO1)CC(=O)C)(C)O)Cl
InChI=1S/C22H27ClO4/c1-6-13(2)9-14(3)7-8-16-11-17-18(12-27-16)19(10-15(4)24)22(5,26)21(25)20(17)23/h7-9,11-13,19,26H,6,10H2,1-5H3/b8-7+,14-9+/t13-,19+,22+/m0/s1
QEPMTPAOVMUVBT-VOQBEJNXSA-N
CSID:4942926, http://www.chemspider.com/Chemical-Structure.4942926.html (accessed 03:56, Apr 24, 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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.10 (Adapted Stein & Brown method) Melting Pt (deg C): 202.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-011 (Modified Grain method) Subcooled liquid VP: 8.08E-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): 0.1872 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1008 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 : 8.59E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.940E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -6.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0676 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8964 (months ) Biowin4 (Primary Survey Model) : 2.9755 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0516 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3937 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): 1.08E-007 Pa (8.08E-010 mm Hg) Log Koa (Koawin est ): 12.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.8 Octanol/air (Koa) model: 0.278 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 285.2045 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.002 Min Ozone Reaction: OVERALL Ozone Rate Constant = 8.956645 E-17 cm3/molecule-sec Half-Life = 0.128 Days (at 7E11 mol/cm3) Half-Life = 3.071 Hrs 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 : 64.92 Log Koc: 1.812 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 = 3.610 (BCF = 4071) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 8.59E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.348E+005 hours (5615 days) Half-Life from Model Lake : 1.47E+006 hours (6.126E+004 days) Removal In Wastewater Treatment: Total removal: 89.42 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.67 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 0.0103 0.696 1000 Water 4.8 1.44e+003 1000 Soil 45.6 2.88e+003 1000 Sediment 49.6 1.3e+004 0 Persistence Time: 3.11e+003 hr
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