Try beta.chemspider
- 1 of 1 defined stereocentres
5'-Benzyl 3'-isopropyl (3S)-2'-amino-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CC1=C([C@@]2(c3ccccc3NC2=O)C(=C(O1)N)C(=O)OC(C)C)C(=O)OCc4ccccc4
InChI=1S/C25H24N2O6/c1-14(2)32-23(29)20-21(26)33-15(3)19(22(28)31-13-16-9-5-4-6-10-16)25(20)17-11-7-8-12-18(17)27-24(25)30/h4-12,14H,13,26H2,1-3H3,(H,27,30)/t25-/m0/s1
JYLCVOYUKAZWBB-VWLOTQADSA-N
CSID:890469, http://www.chemspider.com/Chemical-Structure.890469.html (accessed 15:36, Jun 16, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.15 (Adapted Stein & Brown method) Melting Pt (deg C): 260.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-013 (Modified Grain method) Subcooled liquid VP: 6.48E-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): 4.635 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 414.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.203E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -16.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.027 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8432 Biowin2 (Non-Linear Model) : 0.9948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2600 (weeks-months) Biowin4 (Primary Survey Model) : 3.7490 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2632 Biowin6 (MITI Non-Linear Model): 0.0236 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8549 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): 8.64E-009 Pa (6.48E-011 mm Hg) Log Koa (Koawin est ): 19.027 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 347 Octanol/air (Koa) model: 2.61E+006 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 = 107.4097 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.195 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs 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 : 2568 Log Koc: 3.410 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.014E-003 L/mol-sec Kb Half-Life at pH 8: 2.741 years Kb Half-Life at pH 7: 27.407 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.569 (BCF = 37.08) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 2.05E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.048E+014 hours (2.52E+013 days) Half-Life from Model Lake : 6.598E+015 hours (2.749E+014 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 3.87e-007 2.15 1000 Water 13 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.266 8.1e+003 0 Persistence Time: 1.77e+003 hr
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