2,8,12-Trihydroxy-12-isopropenyl-7-methyl-11H-spiro[4,10-dioxatetracyclo[7.2.1.0~2,7~.0~3,5~]dodecane-6,2'-oxiran]-11-one
CC(=C)C1(C2C(C3(C4(CO4)C5C(C3(C1C(=O)O2)O)O5)C)O)O
InChI=1S/C15H18O7/c1-5(2)14(18)6-11(17)22-8(14)7(16)12(3)13(4-20-13)9-10(21-9)15(6,12)19/h6-10,16,18-19H,1,4H2,2-3H3
DWCJGLPGZULWPZ-UHFFFAOYSA-N
CSID:85072, http://www.chemspider.com/Chemical-Structure.85072.html (accessed 12:47, Mar 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) = 0.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.88 (Adapted Stein & Brown method) Melting Pt (deg C): 189.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6E-012 (Modified Grain method) MP (exp database): 225 deg C Subcooled liquid VP: 8.34E-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): 1.029e+004 log Kow used: 0.02 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.18e+004 mg/L (15 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 11800.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.26E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.381E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.02 (KowWin est) Log Kaw used: -14.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4977 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9478 (months ) Biowin4 (Primary Survey Model) : 3.1252 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6624 Biowin6 (MITI Non-Linear Model): 0.1284 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9397 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): 1.11E-007 Pa (8.34E-010 mm Hg) Log Koa (Koawin est ): 14.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27 Octanol/air (Koa) model: 67.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.9979 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.625 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (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: 0.02 (estimated) Volatilization from Water: Henry LC: 9.26E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.114E+013 hours (4.641E+011 days) Half-Life from Model Lake : 1.215E+014 hours (5.063E+012 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 3.81e-006 2.86 1000 Water 48.7 1.44e+003 1000 Soil 51.2 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 1.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight