Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(3S,11E)-16-Hydroxy-3-methyl-14-(2-naphthylmethoxy)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
C[C@H]1CCCC(=O)CCC/C=C/c2cc(cc(c2C(=O)O1)O)OCc3ccc4ccccc4c3
InChI=1S/C29H30O5/c1-20-8-7-13-25(30)12-4-2-3-11-24-17-26(18-27(31)28(24)29(32)34-20)33-19-21-14-15-22-9-5-6-10-23(22)16-21/h3,5-6,9-11,14-18,20,31H,2,4,7-8,12-13,19H2,1H3/b11-3+/t20-/m0/s1
HGXOCQPCCRQXJJ-ISAWABDASA-N
CSID:17467096, http://www.chemspider.com/Chemical-Structure.17467096.html (accessed 02:20, May 14, 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) = 7.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.99 (Adapted Stein & Brown method) Melting Pt (deg C): 284.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-016 (Modified Grain method) Subcooled liquid VP: 1.67E-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): 0.004987 log Kow used: 7.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0015972 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-012 atm-m3/mole Group Method: 1.34E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.698E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.03 (KowWin est) Log Kaw used: -10.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9580 Biowin2 (Non-Linear Model) : 0.9638 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3018 (weeks-months) Biowin4 (Primary Survey Model) : 3.5097 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2307 Biowin6 (MITI Non-Linear Model): 0.0356 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8987 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): 2.23E-011 Pa (1.67E-013 mm Hg) Log Koa (Koawin est ): 17.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E+005 Octanol/air (Koa) model: 3.09E+004 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 = 279.4685 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.556 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 1.557E+006 Log Koc: 6.192 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 = 4.773 (BCF = 5.926e+004) log Kow used: 7.03 (estimated) Volatilization from Water: Henry LC: 2.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.028E+008 hours (2.512E+007 days) Half-Life from Model Lake : 6.576E+009 hours (2.74E+008 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.00964 0.631 1000 Water 2.13 900 1000 Soil 29.2 1.8e+003 1000 Sediment 68.7 8.1e+003 0 Persistence Time: 3.04e+003 hr
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