Try beta.chemspider
- 8 of 9 defined stereocentres
(1R,4R,5R,8R,9S,11R)-9-Formyl-13-isopropyl-2-({[(2R,6R)-4-(2-methoxyethyl)-6-methyl-2-morpholinyl]oxy}methyl)-5-methyltetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-carboxylic acid
O=C[C@@]45C[C@@H]2/C=C(/C(C)C)[C@@]5(C(=O)O)C2(CO[C@@H]1O[C@@H](CN(C1)CCOC)C)C[C@@H]3[C@H](C)CC[C@H]34
InChI=1S/C28H43NO6/c1-17(2)23-10-20-11-26(15-30)22-7-6-18(3)21(22)12-27(20,28(23,26)25(31)32)16-34-24-14-29(8-9-33-5)13-19(4)35-24/h10,15,17-22,24H,6-9,11-14,16H2,1-5H3,(H,31,32)/t18-,19-,20+,21-,22-,24-,26+,27?,28+/m1/s1
KSLFZJXGTBWHAG-IKHCTOLWSA-N
CSID:8132804, http://www.chemspider.com/Chemical-Structure.8132804.html (accessed 02:01, Apr 26, 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) = 0.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.40 (Adapted Stein & Brown method) Melting Pt (deg C): 326.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.11E-015 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 1.281 log Kow used: 0.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80.423 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 : 1.01E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.067E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.87 (KowWin est) Log Kaw used: -15.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.254 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9274 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5868 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9460 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2692 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7465 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): 1.39E-009 Pa (1.04E-011 mm Hg) Log Koa (Koawin est ): 16.254 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E+003 Octanol/air (Koa) model: 4.41E+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 = 285.4994 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.974 Min 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 : 232.5 Log Koc: 2.366 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: 0.87 (estimated) Volatilization from Water: Henry LC: 1.01E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.283E+014 hours (5.345E+012 days) Half-Life from Model Lake : 1.399E+015 hours (5.831E+013 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.92e-005 0.724 1000 Water 48.7 4.32e+003 1000 Soil 51.2 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 1.65e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight