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4-Methyl-3'-phenyl-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one
CC1CCC2(CC1)Nc3ccccc3C(=O)N2c4ccccc4
InChI=1S/C20H22N2O/c1-15-11-13-20(14-12-15)21-18-10-6-5-9-17(18)19(23)22(20)16-7-3-2-4-8-16/h2-10,15,21H,11-14H2,1H3
SLORYUOBEXZZJA-UHFFFAOYSA-N
CSID:612169, http://www.chemspider.com/Chemical-Structure.612169.html (accessed 18:47, Apr 24, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.35 (Adapted Stein & Brown method) Melting Pt (deg C): 196.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-009 (Modified Grain method) Subcooled liquid VP: 1.93E-007 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): 0.4018 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.32722 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.92E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.000E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -6.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5222 Biowin2 (Non-Linear Model) : 0.3817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1428 (months ) Biowin4 (Primary Survey Model) : 3.3542 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0028 Biowin6 (MITI Non-Linear Model): 0.0128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5047 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): 2.57E-005 Pa (1.93E-007 mm Hg) Log Koa (Koawin est ): 11.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.117 Octanol/air (Koa) model: 0.198 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.808 Mackay model : 0.903 Octanol/air (Koa) model: 0.941 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.0576 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.137 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.242E+004 Log Koc: 4.351 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 = 3.310 (BCF = 2042) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 4.92E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.083E+005 hours (8679 days) Half-Life from Model Lake : 2.273E+006 hours (9.469E+004 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 0.0423 4.27 1000 Water 6.45 1.44e+003 1000 Soil 62.7 2.88e+003 1000 Sediment 30.9 1.3e+004 0 Persistence Time: 2.93e+003 hr
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