Try beta.chemspider
- 6 of 6 defined stereocentres
Methyl (2S,3aS,4S,5S,6S,7aR)-1-(cyclohexylmethyl)-3a,4,5,6-tetrahydroxyoctahydro-1H-indole-2-carboxylate
COC(=O)[C@@H]1C[C@@]2([C@H](N1CC3CCCCC3)C[C@@H]([C@@H]([C@@H]2O)O)O)O
InChI=1S/C17H29NO6/c1-24-16(22)11-8-17(23)13(7-12(19)14(20)15(17)21)18(11)9-10-5-3-2-4-6-10/h10-15,19-21,23H,2-9H2,1H3/t11-,12-,13+,14-,15-,17-/m0/s1
UNBNZPVGRHWLEX-XSNIPSOOSA-N
CSID:10123442, http://www.chemspider.com/Chemical-Structure.10123442.html (accessed 00:10, Jul 6, 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) = -0.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.46 (Adapted Stein & Brown method) Melting Pt (deg C): 205.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.06E-013 (Modified Grain method) Subcooled liquid VP: 5.8E-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): 7.233e+004 log Kow used: -0.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 7.97E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.411E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.02 (KowWin est) Log Kaw used: -12.487 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.467 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8452 Biowin2 (Non-Linear Model) : 0.8346 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5934 (weeks-months) Biowin4 (Primary Survey Model) : 3.5281 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7630 Biowin6 (MITI Non-Linear Model): 0.2606 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6598 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): 7.73E-009 Pa (5.8E-011 mm Hg) Log Koa (Koawin est ): 12.467 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 388 Octanol/air (Koa) model: 0.719 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.9985 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 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 : 90.01 Log Koc: 1.954 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec Kb Half-Life at pH 8: 638.399 years Kb Half-Life at pH 7: 6383.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.02 (estimated) Volatilization from Water: Henry LC: 7.97E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.361E+011 hours (5.672E+009 days) Half-Life from Model Lake : 1.485E+012 hours (6.188E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00224 1.26 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 967 hr
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