Try beta.chemspider
[6'-Amino-3'-(4-butoxyphenyl)-5'-cyano-2-oxo-2'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazol]-1(2H)-yl]acetic acid
CCCCOc1ccc(cc1)c2c3c(n[nH]2)OC(=C(C34c5ccccc5N(C4=O)CC(=O)O)C#N)N
InChI=1S/C26H23N5O5/c1-2-3-12-35-16-10-8-15(9-11-16)22-21-24(30-29-22)36-23(28)18(13-27)26(21)17-6-4-5-7-19(17)31(25(26)34)14-20(32)33/h4-11H,2-3,12,14,28H2,1H3,(H,29,30)(H,32,33)
AGYPNSOCGRWEGS-UHFFFAOYSA-N
CSID:3163305, http://www.chemspider.com/Chemical-Structure.3163305.html (accessed 17:13, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 815.19 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-020 (Modified Grain method) Subcooled liquid VP: 1.25E-016 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): 11.77 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 652.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Allylic/Vinyl Nitriles-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.92E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.324E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -21.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.380 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4484 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3487 (weeks-months) Biowin4 (Primary Survey Model) : 3.9862 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4024 Biowin6 (MITI Non-Linear Model): 0.0224 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4027 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): 1.67E-014 Pa (1.25E-016 mm Hg) Log Koa (Koawin est ): 23.380 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E+008 Octanol/air (Koa) model: 5.89E+010 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 = 113.5549 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.130 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.043750 E-17 cm3/molecule-sec Half-Life = 26.194 Days (at 7E11 mol/cm3) 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 : 2130 Log Koc: 3.328 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: 1.89 (estimated) Volatilization from Water: Henry LC: 7.92E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.629E+020 hours (6.787E+018 days) Half-Life from Model Lake : 1.777E+021 hours (7.404E+019 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 1.79e-006 2.25 1000 Water 25.1 900 1000 Soil 74.8 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.37e+003 hr
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