Try beta.chemspider
5-(1-Hydroxy-2-methyl-6-oxoheptyl)-2'-methyl-5'-oxooctahydro-2,2'-bifuran-4-carboxylic acid
CC(CCCC(=O)C)C(C1C(CC(O1)C2(CCC(=O)O2)C)C(=O)O)O
InChI=1S/C18H28O7/c1-10(5-4-6-11(2)19)15(21)16-12(17(22)23)9-13(24-16)18(3)8-7-14(20)25-18/h10,12-13,15-16,21H,4-9H2,1-3H3,(H,22,23)
UMSORIHRNFLKKX-UHFFFAOYSA-N
CSID:3621614, http://www.chemspider.com/Chemical-Structure.3621614.html (accessed 14:24, May 1, 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) = -0.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.42 (Adapted Stein & Brown method) Melting Pt (deg C): 217.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.62E-013 (Modified Grain method) Subcooled liquid VP: 9.62E-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): 4.823e+004 log Kow used: -0.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50452 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-019 atm-m3/mole Group Method: 1.34E-021 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.382E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.03 (KowWin est) Log Kaw used: -17.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4590 Biowin2 (Non-Linear Model) : 0.1397 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8330 (weeks ) Biowin4 (Primary Survey Model) : 3.8921 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6693 Biowin6 (MITI Non-Linear Model): 0.3578 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3900 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): 1.28E-008 Pa (9.62E-011 mm Hg) Log Koa (Koawin est ): 17.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 234 Octanol/air (Koa) model: 2.7E+004 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 = 47.4214 E-12 cm3/molecule-sec Half-Life = 0.226 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.707 Hrs Ozone Reaction: No Ozone Reaction Estimation 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: -0.03 (estimated) Volatilization from Water: Henry LC: 2.07E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.34E+015 hours (2.225E+014 days) Half-Life from Model Lake : 5.825E+016 hours (2.427E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.39e-008 5.41 1000 Water 38.5 360 1000 Soil 61.4 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
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