Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(1S)-1,5-Anhydro-1-[(2E,4E,6E)-2,4,6-decatrien-2-yl]-4-deoxy-2-O-glycyl-4-methyl-3-O-methyl-D-arabinitol
CCC/C=C/C=C/C=C(\C)/[C@H]1[C@H]([C@@H]([C@@H](CO1)C)OC)OC(=O)CN
InChI=1S/C19H31NO4/c1-5-6-7-8-9-10-11-14(2)18-19(24-16(21)12-20)17(22-4)15(3)13-23-18/h7-11,15,17-19H,5-6,12-13,20H2,1-4H3/b8-7+,10-9+,14-11+/t15-,17-,18+,19+/m1/s1
FIFAQBUMNRZWOQ-YIXVSHAOSA-N
CSID:4943803, http://www.chemspider.com/Chemical-Structure.4943803.html (accessed 00:03, Apr 27, 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): 409.18 (Adapted Stein & Brown method) Melting Pt (deg C): 140.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-007 (Modified Grain method) Subcooled liquid VP: 4.97E-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): 125.6 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2184.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.70E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.202E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -8.502 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.752 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3286 Biowin2 (Non-Linear Model) : 0.1667 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8991 (weeks ) Biowin4 (Primary Survey Model) : 3.8827 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3385 Biowin6 (MITI Non-Linear Model): 0.0173 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2172 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): 0.000663 Pa (4.97E-006 mm Hg) Log Koa (Koawin est ): 11.752 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00453 Octanol/air (Koa) model: 0.139 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.141 Mackay model : 0.266 Octanol/air (Koa) model: 0.917 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.2455 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 295.7055 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.625 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 26.043 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 34.791248 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 35.360001 E-17 cm3/molecule-sec [Trans-] Half-Life = 47.433 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 46.670 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 631.1 Log Koc: 2.800 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.594E-002 L/mol-sec Kb Half-Life at pH 8: 223.194 days Kb Half-Life at pH 7: 6.111 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.804 (BCF = 63.61) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 7.7E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.397E+007 hours (5.82E+005 days) Half-Life from Model Lake : 1.524E+008 hours (6.349E+006 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 0.00155 0.418 1000 Water 16.7 360 1000 Soil 82.8 720 1000 Sediment 0.451 3.24e+003 0 Persistence Time: 761 hr
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