- Double-bond stereo
- 2 of 2 defined stereocentres
(3R,4R,5Z)-3-[(7-Chloro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-4-isopropyl-5-(4-methoxybenzylidene)dihydro-2(3H)-furanone
CC(C)[C@]\1([C@H](C(=O)O/C1=C\c2ccc(cc2)OC)Cc3cc4c(c(c3)Cl)OCO4)O
InChI=1S/C23H23ClO6/c1-13(2)23(26)17(8-15-9-18(24)21-19(10-15)28-12-29-21)22(25)30-20(23)11-14-4-6-16(27-3)7-5-14/h4-7,9-11,13,17,26H,8,12H2,1-3H3/b20-11-/t17-,23+/m0/s1
YYPUQBCQRSMSKU-YLBRSAIOSA-N
CSID:4942365, http://www.chemspider.com/Chemical-Structure.4942365.html (accessed 17:59, Dec 9, 2023)
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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.20 (Adapted Stein & Brown method) Melting Pt (deg C): 238.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-014 (Modified Grain method) Subcooled liquid VP: 3.46E-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): 0.967 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022505 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.909E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -12.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.633 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8006 Biowin2 (Non-Linear Model) : 0.9896 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7192 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2991 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4160 Biowin6 (MITI Non-Linear Model): 0.0673 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4475 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): 4.61E-010 Pa (3.46E-012 mm Hg) Log Koa (Koawin est ): 16.633 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.5E+003 Octanol/air (Koa) model: 1.05E+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 = 153.4437 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.836 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 1.332E+004 Log Koc: 4.125 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 = 2.743 (BCF = 552.7) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 1.68E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.234E+010 hours (3.014E+009 days) Half-Life from Model Lake : 7.892E+011 hours (3.288E+010 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.00598 1.48 1000 Water 4.51 4.32e+003 1000 Soil 89.1 8.64e+003 1000 Sediment 6.38 3.89e+004 0 Persistence Time: 6.46e+003 hr
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