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5'-Benzyl 3'-(2-methyl-2-propanyl) 2'-amino-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CC1=C(C2(c3ccccc3NC2=O)C(=C(O1)N)C(=O)OC(C)(C)C)C(=O)OCc4ccccc4
InChI=1S/C26H26N2O6/c1-15-19(22(29)32-14-16-10-6-5-7-11-16)26(17-12-8-9-13-18(17)28-24(26)31)20(21(27)33-15)23(30)34-25(2,3)4/h5-13H,14,27H2,1-4H3,(H,28,31)
HQGBCSFDACEBFY-UHFFFAOYSA-N
CSID:2136290, http://www.chemspider.com/Chemical-Structure.2136290.html (accessed 11:37, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.15 (Adapted Stein & Brown method) Melting Pt (deg C): 263.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-013 (Modified Grain method) Subcooled liquid VP: 4.25E-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): 1.549 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 182.16 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 : 2.72E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.047E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -15.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.354 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6526 Biowin2 (Non-Linear Model) : 0.9653 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0168 (months ) Biowin4 (Primary Survey Model) : 3.5754 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3402 Biowin6 (MITI Non-Linear Model): 0.0264 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1028 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): 5.67E-009 Pa (4.25E-011 mm Hg) Log Koa (Koawin est ): 19.354 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 529 Octanol/air (Koa) model: 5.55E+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 = 104.4730 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.229 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 : 3666 Log Koc: 3.564 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.290E-003 L/mol-sec Kb Half-Life at pH 8: 3.013 years Kb Half-Life at pH 7: 30.126 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.918 (BCF = 82.87) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 2.72E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.629E+014 hours (1.929E+013 days) Half-Life from Model Lake : 5.05E+015 hours (2.104E+014 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 5.05e-007 2.2 1000 Water 9.4 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.629 1.3e+004 0 Persistence Time: 2.81e+003 hr
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