Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(3R,5E,7R,8S,11Z)-7,8,14,16-Tetrahydroxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecin-1-one
Oc1cc(O)cc2/C=C\CC[C@H](O)[C@H](O)/C=C/C[C@@H](C)OC(=O)c12
InChI=1S/C18H22O6/c1-11-5-4-8-15(21)14(20)7-3-2-6-12-9-13(19)10-16(22)17(12)18(23)24-11/h2,4,6,8-11,14-15,19-22H,3,5,7H2,1H3/b6-2-,8-4+/t11-,14+,15-/m1/s1
NHAQNKDEUQPSIX-FGXYAFLCSA-N
CSID:9902076, http://www.chemspider.com/Chemical-Structure.9902076.html (accessed 17:23, May 16, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.59 (Adapted Stein & Brown method) Melting Pt (deg C): 236.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.97E-015 (Modified Grain method) Subcooled liquid VP: 1.34E-012 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): 567.8 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4944.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.401E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -13.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3116 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0332 (weeks ) Biowin4 (Primary Survey Model) : 3.9326 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6500 Biowin6 (MITI Non-Linear Model): 0.2688 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6287 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): 1.79E-010 Pa (1.34E-012 mm Hg) Log Koa (Koawin est ): 15.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E+004 Octanol/air (Koa) model: 420 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 = 339.6802 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.672 Min Ozone Reaction: OVERALL Ozone Rate Constant = 33.650002 E-17 cm3/molecule-sec Half-Life = 0.034 Days (at 7E11 mol/cm3) Half-Life = 49.041 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 : 212.2 Log Koc: 2.327 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 = 0.843 (BCF = 6.974) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 1.43E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.487E+011 hours (3.119E+010 days) Half-Life from Model Lake : 8.167E+012 hours (3.403E+011 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 0.0172 0.393 1000 Water 26.2 360 1000 Soil 73.7 720 1000 Sediment 0.0924 3.24e+003 0 Persistence Time: 561 hr
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