Try beta.chemspider
- Double-bond stereo
- 5 of 6 defined stereocentres
2,4-Dideoxy-2-[(1S,2E,4S,5Z)-1-hydroxy-2,4-dimethyl-2,5-heptadien-1-yl]-3,5-O-(4-methoxybenzylidene)-1-O-[(2-methoxyethoxy)methyl]-4-methyl-D-xylitol
O1[C@@H]([C@@H](COC1c2ccc(OC)cc2)C)[C@@H]([C@H](O)C(=C/[C@H](\C=C/C)C)/C)COCOCCOC
InChI=1S/C27H42O7/c1-7-8-19(2)15-20(3)25(28)24(17-32-18-31-14-13-29-5)26-21(4)16-33-27(34-26)22-9-11-23(30-6)12-10-22/h7-12,15,19,21,24-28H,13-14,16-18H2,1-6H3/b8-7-,20-15+/t19-,21+,24+,25+,26-,27?/m0/s1
DJOHCDJIJIUUTG-ZCTLPPBUSA-N
CSID:9606412, http://www.chemspider.com/Chemical-Structure.9606412.html (accessed 07:29, Apr 29, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.00 (Adapted Stein & Brown method) Melting Pt (deg C): 214.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-013 (Modified Grain method) Subcooled liquid VP: 2.41E-011 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): 0.6963 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.054 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.080E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -13.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.190 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9265 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2000 (months ) Biowin4 (Primary Survey Model) : 3.3151 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2137 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6207 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): 3.21E-009 Pa (2.41E-011 mm Hg) Log Koa (Koawin est ): 18.190 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 934 Octanol/air (Koa) model: 3.8E+005 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 = 256.9528 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 264.5528 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.971 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 29.110 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 56.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 29.469 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 26.194 Min (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 = 1.949 (BCF = 88.9) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 3.01E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.255E+012 hours (1.773E+011 days) Half-Life from Model Lake : 4.642E+013 hours (1.934E+012 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 7.07e-005 0.329 1000 Water 8.13 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.79 1.3e+004 0 Persistence Time: 2.99e+003 hr
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