- 4 of 5 defined stereocentres
(4S,7R,7aR,9aR)-4-(Chloromethyl)-4-hydroxy-6,7-dimethyl-3-oxo-1,3,4,7,7a,9a-hexahydropentaleno[1,6a-c]pyran-9-carboxylic acid
C[C@@H]1[C@H]2C=C([C@H]3C2(C=C1C)[C@](C(=O)OC3)(CCl)O)C(=O)O
InChI=1S/C15H17ClO5/c1-7-4-14-10(8(7)2)3-9(12(17)18)11(14)5-21-13(19)15(14,20)6-16/h3-4,8,10-11,20H,5-6H2,1-2H3,(H,17,18)/t8-,10+,11-,14?,15+/m0/s1
JIBVJJZCSYJNBC-MERSJFMSSA-N
CSID:171820, http://www.chemspider.com/Chemical-Structure.171820.html (accessed 03:11, Apr 20, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.70 (Adapted Stein & Brown method) Melting Pt (deg C): 199.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-011 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 6179 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 245.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.97E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.205E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -8.487 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.807 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3663 Biowin2 (Non-Linear Model) : 0.1183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4154 (weeks-months) Biowin4 (Primary Survey Model) : 3.6036 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5626 Biowin6 (MITI Non-Linear Model): 0.0839 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2297 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): 1.68E-007 Pa (1.26E-009 mm Hg) Log Koa (Koawin est ): 9.807 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.9 Octanol/air (Koa) model: 0.00157 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.112 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.0729 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.018 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 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 : 17.8 Log Koc: 1.250 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: 1.32 (estimated) Volatilization from Water: Henry LC: 7.97E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.299E+007 hours (5.413E+005 days) Half-Life from Model Lake : 1.417E+008 hours (5.905E+006 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.0597 0.972 1000 Water 42.7 900 1000 Soil 57.2 1.8e+003 1000 Sediment 0.099 8.1e+003 0 Persistence Time: 711 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight