Try beta.chemspider
- 4 of 4 defined stereocentres
(1R)-1,5-Anhydro-4-deoxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-heptadecyl-2,3-O-isopropylidene-D-erythro-pent-4-enitol
O1\C(=C/[C@H]3OC(O[C@H]3[C@H]1[C@@H]2OC(OC2)(C)C)(C)C)CCCCCCCCCCCCCCCCC
InChI=1S/C30H54O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22-25-28(35-30(4,5)33-25)27(32-24)26-23-31-29(2,3)34-26/h22,25-28H,6-21,23H2,1-5H3/t25-,26-,27-,28-/m1/s1
BVOZCSVNBRQGHF-BIYDSLDMSA-N
CSID:9481465, http://www.chemspider.com/Chemical-Structure.9481465.html (accessed 21:47, Apr 25, 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) = 9.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.57 (Adapted Stein & Brown method) Melting Pt (deg C): 218.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-010 (Modified Grain method) Subcooled liquid VP: 4.01E-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): 2.975e-006 log Kow used: 9.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2356e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.36E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.462E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.85 (KowWin est) Log Kaw used: -5.749 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.4842 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9366 (months ) Biowin4 (Primary Survey Model) : 3.0474 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2512 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4541 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): 5.35E-006 Pa (4.01E-008 mm Hg) Log Koa (Koawin est ): 15.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.561 Octanol/air (Koa) model: 975 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.7426 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.669 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 36.968746 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.639 Min Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1707 Log Koc: 3.232 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 = 0.500 (BCF = 3.162) log Kow used: 9.85 (estimated) Volatilization from Water: Henry LC: 4.36E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.987E+004 hours (1245 days) Half-Life from Model Lake : 3.261E+005 hours (1.359E+004 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00475 0.478 1000 Water 1.39 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.71e+003 hr
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