Try beta.chemspider
2-{[Bis(2-hydroxyethyl)amino]methyl}-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
c1ccc-2c(c1)CC3(CCCCC3)c4c2[nH]c(nc4=O)CN(CCO)CCO
InChI=1S/C22H29N3O3/c26-12-10-25(11-13-27)15-18-23-20-17-7-3-2-6-16(17)14-22(8-4-1-5-9-22)19(20)21(28)24-18/h2-3,6-7,26-27H,1,4-5,8-15H2,(H,23,24,28)
VVYUSOLACKPWOJ-UHFFFAOYSA-N
CSID:571727, http://www.chemspider.com/Chemical-Structure.571727.html (accessed 04:41, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.38 (Adapted Stein & Brown method) Melting Pt (deg C): 283.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.99E-019 (Modified Grain method) Subcooled liquid VP: 7.22E-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): 35.09 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6225.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.70E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.437E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -17.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.023 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5479 Biowin2 (Non-Linear Model) : 0.0274 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1299 (months ) Biowin4 (Primary Survey Model) : 3.0434 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1992 Biowin6 (MITI Non-Linear Model): 0.0359 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2811 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): 9.63E-014 Pa (7.22E-016 mm Hg) Log Koa (Koawin est ): 20.023 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.12E+007 Octanol/air (Koa) model: 2.59E+007 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 = 205.2430 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.625 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 1.697E+004 Log Koc: 4.230 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 = 0.492 (BCF = 3.103) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 5.7E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.011E+016 hours (8.381E+014 days) Half-Life from Model Lake : 2.194E+017 hours (9.143E+015 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 0.000841 1.14 1000 Water 16.2 1.44e+003 1000 Soil 83.7 2.88e+003 1000 Sediment 0.114 1.3e+004 0 Persistence Time: 2.24e+003 hr
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