Try beta.chemspider
- 8 of 8 defined stereocentres
(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(Cyclopropylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl (2S)-2-methylbutanoate
CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)NC3CC3)O)O)C
InChI=1S/C27H43NO5/c1-5-17(3)27(32)33-24-13-16(2)12-19-7-6-18(4)23(26(19)24)11-10-21(29)14-22(30)15-25(31)28-20-8-9-20/h6-7,12,16-18,20-24,26,29-30H,5,8-11,13-15H2,1-4H3,(H,28,31)/t16-,17-,18-,21+,22+,23-,24-,26-/m0/s1
WKPSETQZRHOXAD-OUFCKXKPSA-N
CSID:9245744, http://www.chemspider.com/Chemical-Structure.9245744.html (accessed 00:10, Apr 29, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.61 (Adapted Stein & Brown method) Melting Pt (deg C): 258.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-016 (Modified Grain method) Subcooled liquid VP: 3.97E-014 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): 0.059 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.553 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.143E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -12.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2296 Biowin2 (Non-Linear Model) : 0.9958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5849 (weeks-months) Biowin4 (Primary Survey Model) : 3.8750 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3805 Biowin6 (MITI Non-Linear Model): 0.0288 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3242 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): 5.29E-012 Pa (3.97E-014 mm Hg) Log Koa (Koawin est ): 18.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.67E+005 Octanol/air (Koa) model: 2.78E+005 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 = 264.0064 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.170 Min Ozone Reaction: OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.502 Min Reaction With Nitrate Radicals May Be Important! 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 : 945.5 Log Koc: 2.976 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.534E-003 L/mol-sec Kb Half-Life at pH 8: 14.322 years Kb Half-Life at pH 7: 143.216 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.203 (BCF = 1596) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 2.54E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.953E+011 hours (2.064E+010 days) Half-Life from Model Lake : 5.403E+012 hours (2.251E+011 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 0.00686 0.214 1000 Water 11.1 900 1000 Soil 59.5 1.8e+003 1000 Sediment 29.4 8.1e+003 0 Persistence Time: 1.47e+003 hr
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