Try beta.chemspider
- Double-bond stereo
- 3 of 4 defined stereocentres
(5R)-1,5-Anhydro-4-[(2Z)-4-carboxy-2-buten-1-yl]-2,4-dideoxy-5-[(1E)-3-hydroxy-1-octen-1-yl]-D-erythro-pentitol
CCCCCC(/C=C/[C@@H]1[C@H]([C@H](CCO1)O)C/C=C\CC(=O)O)O
InChI=1S/C18H30O5/c1-2-3-4-7-14(19)10-11-17-15(16(20)12-13-23-17)8-5-6-9-18(21)22/h5-6,10-11,14-17,19-20H,2-4,7-9,12-13H2,1H3,(H,21,22)/b6-5-,11-10+/t14?,15-,16-,17+/m0/s1
CMBTXTLLBGRNAY-LEARKBIKSA-N
CSID:4947648, http://www.chemspider.com/Chemical-Structure.4947648.html (accessed 05:32, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.78 (Adapted Stein & Brown method) Melting Pt (deg C): 191.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.79E-012 (Modified Grain method) Subcooled liquid VP: 3.76E-010 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): 30.62 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4398.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.525E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -11.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7434 Biowin2 (Non-Linear Model) : 0.4173 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4520 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2806 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5937 Biowin6 (MITI Non-Linear Model): 0.2374 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2082 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): 5.01E-008 Pa (3.76E-010 mm Hg) Log Koa (Koawin est ): 15.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 59.8 Octanol/air (Koa) model: 498 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.8234 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 184.0234 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.760 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.697 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (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 = 0.500 (BCF = 3.162) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 2.58E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.1E+010 hours (1.708E+009 days) Half-Life from Model Lake : 4.473E+011 hours (1.864E+010 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 0.00223 0.624 1000 Water 18.6 208 1000 Soil 81 416 1000 Sediment 0.411 1.87e+003 0 Persistence Time: 459 hr
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