Try beta.chemspider
- 3 of 3 defined stereocentres
(3R,4aR,7aR)-3,4a-Dimethyl-3-(10-phenyldecyl)tetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one
C[C@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCCCCCCc3ccccc3
InChI=1S/C24H36O4/c1-23(19-24(2)21(27-28-23)18-22(25)26-24)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-16,21H,3-8,10,13-14,17-19H2,1-2H3/t21-,23-,24-/m1/s1
LBCVLXZWFGNXOB-GMKZXUHWSA-N
CSID:5144304, http://www.chemspider.com/Chemical-Structure.5144304.html (accessed 13:18, May 11, 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) = 6.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.28 (Adapted Stein & Brown method) Melting Pt (deg C): 192.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-009 (Modified Grain method) Subcooled liquid VP: 6.46E-008 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): 0.004376 log Kow used: 6.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8788e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.31E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.309E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.93 (KowWin est) Log Kaw used: -3.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.684 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5516 Biowin2 (Non-Linear Model) : 0.6226 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0037 (months ) Biowin4 (Primary Survey Model) : 3.1456 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5180 Biowin6 (MITI Non-Linear Model): 0.3267 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1671 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): 8.61E-006 Pa (6.46E-008 mm Hg) Log Koa (Koawin est ): 10.684 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.348 Octanol/air (Koa) model: 0.0119 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 0.487 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.5653 E-12 cm3/molecule-sec Half-Life = 0.474 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.688 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.077E+006 Log Koc: 6.488 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 = 3.134 (BCF = 1361) log Kow used: 6.93 (estimated) Volatilization from Water: Henry LC: 4.31E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 269.8 hours (11.24 days) Half-Life from Model Lake : 3108 hours (129.5 days) Removal In Wastewater Treatment: Total removal: 93.81 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.03 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 0.0676 11.4 1000 Water 1.51 1.44e+003 1000 Soil 35 2.88e+003 1000 Sediment 63.4 1.3e+004 0 Persistence Time: 4.97e+003 hr
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