Try beta.chemspider
- Double-bond stereo
(2E)-3-(2,3,5,6,8,9,11,12,14,15-Decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin-18-yl)acrylic acid
c1cc2c(cc1/C=C/C(=O)O)OCCOCCOCCOCCOCCO2
InChI=1S/C19H26O8/c20-19(21)4-2-16-1-3-17-18(15-16)27-14-12-25-10-8-23-6-5-22-7-9-24-11-13-26-17/h1-4,15H,5-14H2,(H,20,21)/b4-2+
IRVPQVXCUXDCOJ-DUXPYHPUSA-N
CSID:4930738, http://www.chemspider.com/Chemical-Structure.4930738.html (accessed 08:36, Apr 24, 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) = 1.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.33 (Adapted Stein & Brown method) Melting Pt (deg C): 221.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7E-011 (Modified Grain method) Subcooled liquid VP: 8.87E-009 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): 1307 log Kow used: 1.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3357e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-018 atm-m3/mole Group Method: 2.94E-021 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.695E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.02 (KowWin est) Log Kaw used: -16.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4874 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5678 (weeks-months) Biowin4 (Primary Survey Model) : 3.7969 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3863 Biowin6 (MITI Non-Linear Model): 0.0847 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2836 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): 1.18E-006 Pa (8.87E-009 mm Hg) Log Koa (Koawin est ): 17.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54 Octanol/air (Koa) model: 5.42E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.8260 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 110.4860 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.190 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.162 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.992 (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: 1.02 (estimated) Volatilization from Water: Henry LC: 2.94E-021 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.894E+017 hours (1.623E+016 days) Half-Life from Model Lake : 4.248E+018 hours (1.77E+017 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 5.57e-012 2.18 1000 Water 40.4 900 1000 Soil 59.5 1.8e+003 1000 Sediment 0.0857 8.1e+003 0 Persistence Time: 1.06e+003 hr
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