- 4 of 4 defined stereocentres
(4S)-4-[(3aR,4R,7aR)-4-Acetoxy-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-yl]pentyl acetate
CC1=C([C@@H]([C@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C)[C@@H](C)CCCOC(=O)C
InChI=1S/C19H26O6/c1-10(7-6-8-23-13(4)20)16-11(2)9-15-17(12(3)19(22)25-15)18(16)24-14(5)21/h10,15,17-18H,3,6-9H2,1-2,4-5H3/t10-,15+,17+,18-/m0/s1
MVCCWTMPDBIKCJ-IMKJFWDFSA-N
CSID:8535962, http://www.chemspider.com/Chemical-Structure.8535962.html (accessed 07:37, Mar 29, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.72 (Adapted Stein & Brown method) Melting Pt (deg C): 88.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.29E-007 (Modified Grain method) Subcooled liquid VP: 2.59E-006 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): 10.41 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.786E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -6.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.116 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1033 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8454 (weeks ) Biowin4 (Primary Survey Model) : 4.0291 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8695 Biowin6 (MITI Non-Linear Model): 0.7150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7968 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000345 Pa (2.59E-006 mm Hg) Log Koa (Koawin est ): 10.116 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00869 Octanol/air (Koa) model: 0.00321 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.239 Mackay model : 0.41 Octanol/air (Koa) model: 0.204 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.2786 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.883 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 121.137497 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 13.623 Min Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.723E+004 Log Koc: 4.236 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 = 1.799 (BCF = 63.02) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 3.33E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.291E+005 hours (1.371E+004 days) Half-Life from Model Lake : 3.591E+006 hours (1.496E+005 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 0.0165 0.201 1000 Water 23.2 360 1000 Soil 76.1 720 1000 Sediment 0.626 3.24e+003 0 Persistence Time: 505 hr
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