Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(3S,11E)-16-Hydroxy-3-methyl-14-[(pentamethylbenzyl)oxy]-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
Cc1c(c(c(c(c1C)C)COc2cc\3c(c(c2)O)C(=O)O[C@H](CCCC(=O)CCC/C=C3)C)C)C
InChI=1S/C30H38O5/c1-18-11-10-14-25(31)13-9-7-8-12-24-15-26(16-28(32)29(24)30(33)35-18)34-17-27-22(5)20(3)19(2)21(4)23(27)6/h8,12,15-16,18,32H,7,9-11,13-14,17H2,1-6H3/b12-8+/t18-/m0/s1
PAWIGCHVLAGHSR-HCWHUNCVSA-N
CSID:17466319, http://www.chemspider.com/Chemical-Structure.17466319.html (accessed 19:13, May 21, 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) = 8.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.08 (Adapted Stein & Brown method) Melting Pt (deg C): 278.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.22E-016 (Modified Grain method) Subcooled liquid VP: 3.92E-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): 0.0001728 log Kow used: 8.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00022223 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 : 3.50E-011 atm-m3/mole Group Method: 2.74E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.267E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.59 (KowWin est) Log Kaw used: -8.844 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2218 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8832 (months ) Biowin4 (Primary Survey Model) : 3.1381 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3208 Biowin6 (MITI Non-Linear Model): 0.0398 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0895 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): 5.23E-011 Pa (3.92E-013 mm Hg) Log Koa (Koawin est ): 17.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.74E+004 Octanol/air (Koa) model: 6.67E+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 = 143.6611 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.893 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 : 1.768E+006 Log Koc: 6.248 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 = 2.635 (BCF = 431.4) log Kow used: 8.59 (estimated) Volatilization from Water: Henry LC: 3.5E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.66E+007 hours (1.525E+006 days) Half-Life from Model Lake : 3.992E+008 hours (1.664E+007 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00913 0.947 1000 Water 1.39 1.44e+003 1000 Soil 30.3 2.88e+003 1000 Sediment 68.3 1.3e+004 0 Persistence Time: 4.73e+003 hr
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