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- 3 of 3 defined stereocentres
(2S,3aR,7aS)-Octahydro-1H-indole-2-carboxylic acid
C1CC[C@H]2[C@H](C1)C[C@H](N2)C(=O)O
InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8+/m1/s1
CQYBNXGHMBNGCG-CSMHCCOUSA-N
CSID:5381873, http://www.chemspider.com/Chemical-Structure.5381873.html (accessed 02:02, May 10, 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) = -0.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.22 (Adapted Stein & Brown method) Melting Pt (deg C): 301.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-010 (Modified Grain method) Subcooled liquid VP: 2.74E-007 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): 2461 log Kow used: -0.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5089 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.045E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.78 (KowWin est) Log Kaw used: -6.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8935 Biowin2 (Non-Linear Model) : 0.9136 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2142 (weeks ) Biowin4 (Primary Survey Model) : 4.0324 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5591 Biowin6 (MITI Non-Linear Model): 0.3284 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7184 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.65E-005 Pa (2.74E-007 mm Hg) Log Koa (Koawin est ): 6.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0821 Octanol/air (Koa) model: 3.79E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.748 Mackay model : 0.868 Octanol/air (Koa) model: 3.03E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.5083 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.277 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 49.25 Log Koc: 1.692 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: -0.78 (estimated) Volatilization from Water: Henry LC: 2.63E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.896E+005 hours (1.207E+004 days) Half-Life from Model Lake : 3.159E+006 hours (1.316E+005 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 0.187 2.55 1000 Water 43.5 360 1000 Soil 56.2 720 1000 Sediment 0.0797 3.24e+003 0 Persistence Time: 427 hr
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