Try beta.chemspider
- 7 of 8 defined stereocentres
(1R,5R,8S,9R,10S,12R,13R)-10-(4-Chlorophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadecane
Clc5ccc(O[C@H]3O[C@@H]4O[C@@]2(OO[C@]41[C@@H](CC[C@@H](C)C1CC2)[C@H]3C)C)cc5
InChI=1S/C21H27ClO5/c1-12-4-9-17-13(2)18(23-15-7-5-14(22)6-8-15)24-19-21(17)16(12)10-11-20(3,25-19)26-27-21/h5-8,12-13,16-19H,4,9-11H2,1-3H3/t12-,13-,16?,17+,18+,19-,20-,21-/m1/s1
VMZFRVFBWRJNEC-HJJMOWFCSA-N
CSID:8772200, http://www.chemspider.com/Chemical-Structure.8772200.html (accessed 02:56, May 10, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.70 (Adapted Stein & Brown method) Melting Pt (deg C): 180.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-008 (Modified Grain method) Subcooled liquid VP: 1.05E-006 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): 0.04367 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012685 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.16E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.975E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -7.676 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5535 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6202 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8634 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0646 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4349 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): 0.00014 Pa (1.05E-006 mm Hg) Log Koa (Koawin est ): 13.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0214 Octanol/air (Koa) model: 5.97 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.436 Mackay model : 0.632 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.9063 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.796 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.074E+004 Log Koc: 4.317 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 = 3.698 (BCF = 4985) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 5.16E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.255E+006 hours (9.395E+004 days) Half-Life from Model Lake : 2.46E+007 hours (1.025E+006 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 0.00115 5.59 1000 Water 1.62 4.32e+003 1000 Soil 65.6 8.64e+003 1000 Sediment 32.8 3.89e+004 0 Persistence Time: 1.17e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight