Try beta.chemspider
5',6',7',8'-Tetrahydro-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one
C1CCC2(CC1)NC3=C(CCCC3)C(=O)N2
InChI=1S/C13H20N2O/c16-12-10-6-2-3-7-11(10)14-13(15-12)8-4-1-5-9-13/h14H,1-9H2,(H,15,16)
JGQPNMRAMGIAJH-UHFFFAOYSA-N
CSID:179814, http://www.chemspider.com/Chemical-Structure.179814.html (accessed 00:02, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.14 (Adapted Stein & Brown method) Melting Pt (deg C): 165.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-007 (Modified Grain method) Subcooled liquid VP: 8.25E-006 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): 120.8 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72894 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.983E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -7.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.910 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8227 Biowin2 (Non-Linear Model) : 0.8763 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4704 (weeks-months) Biowin4 (Primary Survey Model) : 3.6251 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4618 Biowin6 (MITI Non-Linear Model): 0.3306 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9689 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): 0.0011 Pa (8.25E-006 mm Hg) Log Koa (Koawin est ): 9.910 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00273 Octanol/air (Koa) model: 0.002 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0897 Mackay model : 0.179 Octanol/air (Koa) model: 0.138 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.7890 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.237 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3823 Log Koc: 3.582 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 = 1.512 (BCF = 32.49) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 2.23E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.897E+005 hours (1.624E+004 days) Half-Life from Model Lake : 4.251E+006 hours (1.771E+005 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 0.0152 1.49 1000 Water 14.9 900 1000 Soil 84.8 1.8e+003 1000 Sediment 0.255 8.1e+003 0 Persistence Time: 1.51e+003 hr
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