Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2S)-1-[(Benzyloxy)carbonyl]-2-indolinecarboxylate
[O-]C(=O)[C@H]2N(c1ccccc1C2)C(=O)OCc3ccccc3
InChI=1S/C17H15NO4/c19-16(20)15-10-13-8-4-5-9-14(13)18(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,20)/p-1/t15-/m0/s1
BSOYWTITVKXHLM-HNNXBMFYSA-M
CSID:5306181, http://www.chemspider.com/Chemical-Structure.5306181.html (accessed 15:54, Jun 14, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.21 (Adapted Stein & Brown method) Melting Pt (deg C): 185.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-008 (Modified Grain method) Subcooled liquid VP: 8.12E-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): 17.25 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.434 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.923E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -9.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9410 Biowin2 (Non-Linear Model) : 0.9435 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8072 (weeks ) Biowin4 (Primary Survey Model) : 3.9343 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0597 Biowin6 (MITI Non-Linear Model): 0.0219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2925 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): 0.000108 Pa (8.12E-007 mm Hg) Log Koa (Koawin est ): 13.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0277 Octanol/air (Koa) model: 15.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.5 Mackay model : 0.689 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.3011 E-12 cm3/molecule-sec Half-Life = 0.312 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.742 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.595 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 413.7 Log Koc: 2.617 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.762E-018 L/mol-sec Kb Half-Life at pH 8: 2.829E+015 years Kb Half-Life at pH 7: 2.829E+016 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 2.61E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.868E+008 hours (1.612E+007 days) Half-Life from Model Lake : 4.22E+009 hours (1.758E+008 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.000106 7.48 1000 Water 15.8 360 1000 Soil 82.8 720 1000 Sediment 1.37 3.24e+003 0 Persistence Time: 791 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight