Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,6S)-4'-Amino-6'-anilino-4,4,6,8-tetramethyl-5,6-dihydro-4H,5'H-spiro[pyrrolo[3,2,1-ij]quinoline-1,2'-[1,3,5]triazin]-2-one
Cc1cc2c3c(c1)[C@@]4(C(=O)N3C(C[C@@H]2C)(C)C)N=C(NC(=N4)Nc5ccccc5)N
InChI=1S/C23H26N6O/c1-13-10-16-14(2)12-22(3,4)29-18(16)17(11-13)23(19(29)30)27-20(24)26-21(28-23)25-15-8-6-5-7-9-15/h5-11,14H,12H2,1-4H3,(H4,24,25,26,27,28)/t14-,23+/m0/s1
GJBCCQHRICACIC-LFVRLGFBSA-N
CSID:1256319, http://www.chemspider.com/Chemical-Structure.1256319.html (accessed 15:33, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.55 (Adapted Stein & Brown method) Melting Pt (deg C): 285.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-015 (Modified Grain method) Subcooled liquid VP: 2.55E-012 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): 23.93 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.847 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.27E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.370E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -16.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4019 Biowin2 (Non-Linear Model) : 0.0820 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5686 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9250 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2709 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9398 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): 3.4E-010 Pa (2.55E-012 mm Hg) Log Koa (Koawin est ): 18.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.82E+003 Octanol/air (Koa) model: 1.82E+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 = 145.0131 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.885 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 9.329E+005 Log Koc: 5.970 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 = 1.186 (BCF = 15.34) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 9.27E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.267E+015 hours (5.28E+013 days) Half-Life from Model Lake : 1.382E+016 hours (5.76E+014 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 2.02e-006 1.77 1000 Water 13.1 4.32e+003 1000 Soil 86.8 8.64e+003 1000 Sediment 0.107 3.89e+004 0 Persistence Time: 4.51e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight