Try beta.chemspider
- 4 of 5 defined stereocentres
(3aR,5R,6S,6aR)-5-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-{[4-(pentyloxy)benzyl]oxy}tetrahydrofuro[2,3-d][1,3]dioxole
CCCCCOc1ccc(cc1)CO[C@@H]2[C@@H]3[C@H](O[C@@H]2C4COC(O4)(C)C)OC(O3)(C)C
InChI=1S/C24H36O7/c1-6-7-8-13-25-17-11-9-16(10-12-17)14-26-20-19(18-15-27-23(2,3)29-18)28-22-21(20)30-24(4,5)31-22/h9-12,18-22H,6-8,13-15H2,1-5H3/t18?,19-,20+,21-,22-/m1/s1
BJTAIDSDXOLOKD-RFQIGKHKSA-N
CSID:17462927, http://www.chemspider.com/Chemical-Structure.17462927.html (accessed 02:49, Jul 4, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.63 (Adapted Stein & Brown method) Melting Pt (deg C): 202.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-009 (Modified Grain method) Subcooled liquid VP: 1E-007 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): 0.2176 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.5088 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.564E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -13.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.058 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.6720 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9984 (months ) Biowin4 (Primary Survey Model) : 3.1988 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0115 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1213 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): 1.33E-005 Pa (1E-007 mm Hg) Log Koa (Koawin est ): 18.058 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.225 Octanol/air (Koa) model: 2.81E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.89 Mackay model : 0.947 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.3285 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.319 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 2.835 (BCF = 683.3) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 8.32E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.47E+012 hours (6.126E+010 days) Half-Life from Model Lake : 1.604E+013 hours (6.683E+011 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 4.62e-008 2.64 1000 Water 7.47 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 9.08 1.3e+004 0 Persistence Time: 3.14e+003 hr
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