Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(1S,2R)-2-(2,3-Dihydro-1H-indol-1-ylcarbonyl)cyclohexanecarboxylate
[O-]C(=O)[C@H]3CCCC[C@H]3C(=O)N2c1ccccc1CC2
InChI=1S/C16H19NO3/c18-15(12-6-2-3-7-13(12)16(19)20)17-10-9-11-5-1-4-8-14(11)17/h1,4-5,8,12-13H,2-3,6-7,9-10H2,(H,19,20)/p-1/t12-,13+/m1/s1
GYUQJDSKNBDITI-OLZOCXBDSA-M
CSID:5316809, http://www.chemspider.com/Chemical-Structure.5316809.html (accessed 05:40, Jun 1, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.16 (Adapted Stein & Brown method) Melting Pt (deg C): 180.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-008 (Modified Grain method) Subcooled liquid VP: 1.14E-006 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): 69.4 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1321.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.435E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -10.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9549 Biowin2 (Non-Linear Model) : 0.9543 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8307 (weeks ) Biowin4 (Primary Survey Model) : 3.9759 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3075 Biowin6 (MITI Non-Linear Model): 0.1125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5697 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): 0.000152 Pa (1.14E-006 mm Hg) Log Koa (Koawin est ): 13.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0197 Octanol/air (Koa) model: 4.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.416 Mackay model : 0.612 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.2975 E-12 cm3/molecule-sec Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.441 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 203.1 Log Koc: 2.308 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: 2.81 (estimated) Volatilization from Water: Henry LC: 8.32E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.163E+009 hours (4.848E+007 days) Half-Life from Model Lake : 1.269E+010 hours (5.288E+008 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 2.88e-005 6.88 1000 Water 17.4 360 1000 Soil 82.4 720 1000 Sediment 0.205 3.24e+003 0 Persistence Time: 768 hr
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