Try beta.chemspider
- Double-bond stereo
- 3 of 4 defined stereocentres
(8E,11S,13S,16S)-22-Hydroxy-16-(2-hydroxy-2-propanyl)-4,8,13-trimethyl-12,17-dioxatetracyclo[17.3.1.0~3,7~.0~11,13~]tricosa-1(23),3,8,19,21-pentaen-18-one
CC1=C2CC3=C(C=CC(=C3)C(=O)O[C@@H](CC[C@]4([C@@H](O4)C/C=C(/C2CC1)\C)C)C(C)(C)O)O
InChI=1S/C27H36O5/c1-16-7-11-24-27(5,32-24)13-12-23(26(3,4)30)31-25(29)18-8-10-22(28)19(14-18)15-21-17(2)6-9-20(16)21/h7-8,10,14,20,23-24,28,30H,6,9,11-13,15H2,1-5H3/b16-7+/t20?,23-,24-,27-/m0/s1
XHVNCHKVWKNRKD-FHCFCJHCSA-N
CSID:10480988, http://www.chemspider.com/Chemical-Structure.10480988.html (accessed 03:41, Jul 4, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.34 (Adapted Stein & Brown method) Melting Pt (deg C): 248.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-015 (Modified Grain method) Subcooled liquid VP: 8.13E-013 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): 0.4401 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.47263 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.018E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -12.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1672 Biowin2 (Non-Linear Model) : 0.0104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9144 (months ) Biowin4 (Primary Survey Model) : 3.0956 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0592 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1982 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): 1.08E-010 Pa (8.13E-013 mm Hg) Log Koa (Koawin est ): 18.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.77E+004 Octanol/air (Koa) model: 2.49E+005 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 = 262.1856 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.373 Min Ozone Reaction: OVERALL Ozone Rate Constant = 163.000000 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.124 Min Reaction With Nitrate Radicals May Be Important! 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 : 3.118E+004 Log Koc: 4.494 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 = 3.519 (BCF = 3302) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 7.27E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.69E+011 hours (7.043E+009 days) Half-Life from Model Lake : 1.844E+012 hours (7.684E+010 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.00226 0.144 1000 Water 5.5 1.44e+003 1000 Soil 49.2 2.88e+003 1000 Sediment 45.3 1.3e+004 0 Persistence Time: 2.92e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight