- 8 of 9 defined stereocentres
(1R,4R,5R,8R,9S,11R)-2-({[(2R,6R)-4-Cyclopropyl-6-methyl-2-morpholinyl]oxy}methyl)-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-carboxylic acid
O=C[C@@]56C[C@@H]3/C=C(/C(C)C)[C@@]6(C(=O)O)C3(CO[C@@H]1O[C@@H](CN(C1)C2CC2)C)C[C@@H]4[C@H](C)CC[C@H]45
InChI=1S/C28H41NO5/c1-16(2)23-9-19-10-26(14-30)22-8-5-17(3)21(22)11-27(19,28(23,26)25(31)32)15-33-24-13-29(20-6-7-20)12-18(4)34-24/h9,14,16-22,24H,5-8,10-13,15H2,1-4H3,(H,31,32)/t17-,18-,19+,21-,22-,24-,26+,27?,28+/m1/s1
AJSOAVVAYLEJRI-FYDRPMSDSA-N
CSID:8132032, http://www.chemspider.com/Chemical-Structure.8132032.html (accessed 12:10, Sep 21, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.32 (Adapted Stein & Brown method) Melting Pt (deg C): 324.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.9E-015 (Modified Grain method) Subcooled liquid VP: 1.92E-011 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): 0.2032 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.6012 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.03E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.413E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -13.687 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5714 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6353 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9817 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2740 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6623 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): 2.56E-009 Pa (1.92E-011 mm Hg) Log Koa (Koawin est ): 15.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+003 Octanol/air (Koa) model: 1.04E+003 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 = 247.8627 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.518 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 484.7 Log Koc: 2.685 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 = 0.500 (BCF = 3.162) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 5.03E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.528E+012 hours (1.053E+011 days) Half-Life from Model Lake : 2.758E+013 hours (1.149E+012 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 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 0.000293 0.81 1000 Water 25.1 4.32e+003 1000 Soil 74.8 8.64e+003 1000 Sediment 0.0948 3.89e+004 0 Persistence Time: 2.83e+003 hr
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