Try beta.chemspider
3-Allyl-2-(isopropylsulfanyl)-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CC(C)Sc1nc-2c(c(=O)n1CC=C)C3(CCCCC3)Cc4c2cccc4
InChI=1S/C23H28N2OS/c1-4-14-25-21(26)19-20(24-22(25)27-16(2)3)18-11-7-6-10-17(18)15-23(19)12-8-5-9-13-23/h4,6-7,10-11,16H,1,5,8-9,12-15H2,2-3H3
HRNBQGFNDQKUED-UHFFFAOYSA-N
CSID:1269602, http://www.chemspider.com/Chemical-Structure.1269602.html (accessed 15:42, 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) = 7.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.56 (Adapted Stein & Brown method) Melting Pt (deg C): 217.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-010 (Modified Grain method) Subcooled liquid VP: 1.48E-008 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): 0.004273 log Kow used: 7.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017935 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.535E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.00 (KowWin est) Log Kaw used: -10.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.090 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6473 Biowin2 (Non-Linear Model) : 0.2994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0170 (months ) Biowin4 (Primary Survey Model) : 3.2822 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1318 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6892 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): 1.97E-006 Pa (1.48E-008 mm Hg) Log Koa (Koawin est ): 17.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52 Octanol/air (Koa) model: 3.02E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.1651 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.308 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec Half-Life = 0.347 Days (at 7E11 mol/cm3) Half-Life = 8.335 Hrs Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.941E+006 Log Koc: 6.288 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 = 4.688 (BCF = 4.87e+004) log Kow used: 7.00 (estimated) Volatilization from Water: Henry LC: 1.99E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.739E+008 hours (2.391E+007 days) Half-Life from Model Lake : 6.261E+009 hours (2.609E+008 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.07 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 0.000377 1.99 1000 Water 1.3 1.44e+003 1000 Soil 42.8 2.88e+003 1000 Sediment 55.9 1.3e+004 0 Persistence Time: 6.07e+003 hr
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