Try beta.chemspider
2-Amino-1',7,7-trimethyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carbonitrile
CC1(CC2=C(C(=O)C1)C3(c4ccccc4N(C3=O)C)C(=C(O2)N)C#N)C
InChI=1S/C20H19N3O3/c1-19(2)8-14(24)16-15(9-19)26-17(22)12(10-21)20(16)11-6-4-5-7-13(11)23(3)18(20)25/h4-7H,8-9,22H2,1-3H3
BIBTZWOJCLHBOX-UHFFFAOYSA-N
CSID:2408084, http://www.chemspider.com/Chemical-Structure.2408084.html (accessed 14:19, Apr 23, 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) = 0.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.57 (Adapted Stein & Brown method) Melting Pt (deg C): 233.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-011 (Modified Grain method) Subcooled liquid VP: 2.01E-009 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): 1108 log Kow used: 0.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0167e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.730E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.57 (KowWin est) Log Kaw used: -14.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5438 Biowin2 (Non-Linear Model) : 0.3023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8595 (months ) Biowin4 (Primary Survey Model) : 3.1883 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2323 Biowin6 (MITI Non-Linear Model): 0.0149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7326 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): 2.68E-007 Pa (2.01E-009 mm Hg) Log Koa (Koawin est ): 14.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.2 Octanol/air (Koa) model: 174 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.3583 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.865 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.146250 E-17 cm3/molecule-sec Half-Life = 1.000 Days (at 7E11 mol/cm3) Half-Life = 23.995 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 114.4 Log Koc: 2.059 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: 0.57 (estimated) Volatilization from Water: Henry LC: 1.28E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.55E+012 hours (3.562E+011 days) Half-Life from Model Lake : 9.327E+013 hours (3.886E+012 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 9.86e-007 1.61 1000 Water 46.9 1.44e+003 1000 Soil 53 2.88e+003 1000 Sediment 0.0946 1.3e+004 0 Persistence Time: 1.22e+003 hr
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