- 6 of 11 defined stereocentres
(6S,9S,14R,17S,18R,19S)-12-Ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.1~2,6~.0~1,11~.0~3,9~.0~14,18~]icos-19-yl benzoate
CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)[C@]5(CC[C@H]6CC4C5C(=O)O6)O)OC(=O)c7ccccc7)OC)C
InChI=1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/t17-,18?,19-,20?,21?,22+,23+,24?,27-,28+,29?/m0/s1
XVVZJDDPRFFKTQ-UPWHZOCASA-N
CSID:4589194, http://www.chemspider.com/Chemical-Structure.4589194.html (accessed 14:55, Nov 30, 2023)
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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.15 (Adapted Stein & Brown method) Melting Pt (deg C): 253.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-015 (Modified Grain method) Subcooled liquid VP: 3.73E-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): 106.9 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9821 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.381E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -15.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1164 Biowin2 (Non-Linear Model) : 0.0074 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5065 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8374 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3543 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0312 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): 4.97E-011 Pa (3.73E-013 mm Hg) Log Koa (Koawin est ): 17.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03E+004 Octanol/air (Koa) model: 7.57E+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 = 174.2453 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.737 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.104E+004 Log Koc: 4.043 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 = 0.979 (BCF = 9.526) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 1.2E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.086E+014 hours (4.526E+012 days) Half-Life from Model Lake : 1.185E+015 hours (4.937E+013 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 0.000189 1.47 1000 Water 18.7 4.32e+003 1000 Soil 81.2 8.64e+003 1000 Sediment 0.0971 3.89e+004 0 Persistence Time: 3.53e+003 hr
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