Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(3S,11E)-16-Hydroxy-3-methyl-14-[(2-methylbenzyl)oxy]-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
Cc1ccccc1COc2cc\3c(c(c2)O)C(=O)O[C@H](CCCC(=O)CCC/C=C3)C
InChI=1S/C26H30O5/c1-18-9-6-7-12-21(18)17-30-23-15-20-11-4-3-5-13-22(27)14-8-10-19(2)31-26(29)25(20)24(28)16-23/h4,6-7,9,11-12,15-16,19,28H,3,5,8,10,13-14,17H2,1-2H3/b11-4+/t19-/m0/s1
STMATFBGYDIEGY-RRPUDGLYSA-N
CSID:17465857, http://www.chemspider.com/Chemical-Structure.17465857.html (accessed 08:04, May 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) = 6.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.69 (Adapted Stein & Brown method) Melting Pt (deg C): 256.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-014 (Modified Grain method) Subcooled liquid VP: 8.19E-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): 0.02894 log Kow used: 6.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02478 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 : 2.36E-011 atm-m3/mole Group Method: 2.08E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.630E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.40 (KowWin est) Log Kaw used: -9.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.416 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0298 Biowin2 (Non-Linear Model) : 0.9875 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3066 (weeks-months) Biowin4 (Primary Survey Model) : 3.4932 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3547 Biowin6 (MITI Non-Linear Model): 0.0901 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9842 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): 1.09E-009 Pa (8.19E-012 mm Hg) Log Koa (Koawin est ): 15.416 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E+003 Octanol/air (Koa) model: 640 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 = 85.8060 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.496 Hrs 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 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 : 2.318E+005 Log Koc: 5.365 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 = 4.227 (BCF = 1.686e+004) log Kow used: 6.40 (estimated) Volatilization from Water: Henry LC: 2.36E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.1E+007 hours (2.125E+006 days) Half-Life from Model Lake : 5.563E+008 hours (2.318E+007 days) Removal In Wastewater Treatment: Total removal: 93.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.51 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 0.0192 1.2 1000 Water 2.83 900 1000 Soil 32 1.8e+003 1000 Sediment 65.1 8.1e+003 0 Persistence Time: 2.82e+003 hr
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