Try beta.chemspider
2-[(Dimethylamino)methyl]-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CN(C)Cc1[nH]c-2c(c(=O)n1)C3(CCCCC3)Cc4c2cccc4
InChI=1S/C20H25N3O/c1-23(2)13-16-21-18-15-9-5-4-8-14(15)12-20(10-6-3-7-11-20)17(18)19(24)22-16/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H,21,22,24)
WZMANQMGHXGGLB-UHFFFAOYSA-N
CSID:569751, http://www.chemspider.com/Chemical-Structure.569751.html (accessed 23:31, Apr 25, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.26 (Adapted Stein & Brown method) Melting Pt (deg C): 231.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-011 (Modified Grain method) Subcooled liquid VP: 2.44E-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): 3.912 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.577E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -12.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.935 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2590 Biowin2 (Non-Linear Model) : 0.0070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9426 (months ) Biowin4 (Primary Survey Model) : 2.8711 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1413 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8097 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): 3.25E-007 Pa (2.44E-009 mm Hg) Log Koa (Koawin est ): 15.935 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.22 Octanol/air (Koa) model: 2.11E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 178.0828 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.721 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.46E+006 Log Koc: 6.164 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 = 2.328 (BCF = 213) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 2.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.351E+010 hours (1.813E+009 days) Half-Life from Model Lake : 4.747E+011 hours (1.978E+010 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 6.33e-005 1.3 1000 Water 8.59 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.17 1.3e+004 0 Persistence Time: 2.91e+003 hr
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