Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(1aR,2E,4E,14R,15aS)-8-Chloro-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydrocyclopropa[e][2]benzoxacyclotetradecine-6,12(1H,7H)-dione
CC1CC2CC2C=CC=CC(=O)Cc3c(c(cc(c3Cl)O)O)C(=O)O1
InChI=1S/C19H19ClO5/c1-10-6-12-7-11(12)4-2-3-5-13(21)8-14-17(19(24)25-10)15(22)9-16(23)18(14)20/h2-5,9-12,22-23H,6-8H2,1H3/b4-2+,5-3+/t10-,11-,12-/m1/s1
YXWAGDSTADMCGH-AYEIYYGUSA-N
CSID:9200057, http://www.chemspider.com/Chemical-Structure.9200057.html (accessed 23:35, Jun 15, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.42 (Adapted Stein & Brown method) Melting Pt (deg C): 230.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-013 (Modified Grain method) Subcooled liquid VP: 4.26E-011 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): 11.43 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.88219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ketones Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.094E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -11.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8597 Biowin2 (Non-Linear Model) : 0.8655 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3464 (weeks-months) Biowin4 (Primary Survey Model) : 3.3765 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2833 Biowin6 (MITI Non-Linear Model): 0.0242 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3373 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): 5.68E-009 Pa (4.26E-011 mm Hg) Log Koa (Koawin est ): 14.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 528 Octanol/air (Koa) model: 226 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 = 334.3379 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.034 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 2.369E+004 Log Koc: 4.375 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 = 2.218 (BCF = 165.3) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 1.64E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.8E+009 hours (2.833E+008 days) Half-Life from Model Lake : 7.418E+010 hours (3.091E+009 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.0163 0.669 1000 Water 14.7 900 1000 Soil 83.2 1.8e+003 1000 Sediment 2.12 8.1e+003 0 Persistence Time: 1.33e+003 hr
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