Try beta.chemspider
2,3-Diphenyl-1,4-diazaspiro[4.5]deca-1,3-diene
c1ccc(cc1)C2=NC3(CCCCC3)N=C2c4ccccc4
InChI=1S/C20H20N2/c1-4-10-16(11-5-1)18-19(17-12-6-2-7-13-17)22-20(21-18)14-8-3-9-15-20/h1-2,4-7,10-13H,3,8-9,14-15H2
GTITYRBBAAHJEH-UHFFFAOYSA-N
CSID:360413, http://www.chemspider.com/Chemical-Structure.360413.html (accessed 21:39, Jun 15, 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) = 9.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.05 (Adapted Stein & Brown method) Melting Pt (deg C): 162.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-007 (Modified Grain method) Subcooled liquid VP: 5.3E-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): 0.00023 log Kow used: 9.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00028945 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.28E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.366E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.13 (KowWin est) Log Kaw used: -1.666 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.796 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6825 Biowin2 (Non-Linear Model) : 0.6875 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3938 (weeks-months) Biowin4 (Primary Survey Model) : 3.2880 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1026 Biowin6 (MITI Non-Linear Model): 0.0467 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6162 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): 0.000707 Pa (5.3E-006 mm Hg) Log Koa (Koawin est ): 10.796 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00425 Octanol/air (Koa) model: 0.0153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.133 Mackay model : 0.254 Octanol/air (Koa) model: 0.551 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.6568 E-12 cm3/molecule-sec Half-Life = 0.683 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.198 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.193 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.67E+006 Log Koc: 6.223 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 = 1.895 (BCF = 78.61) log Kow used: 9.13 (estimated) Volatilization from Water: Henry LC: 0.000528 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.616 hours Half-Life from Model Lake : 181.8 hours (7.577 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.183 16.4 1000 Water 1.87 900 1000 Soil 29.2 1.8e+003 1000 Sediment 68.7 8.1e+003 0 Persistence Time: 3.19e+003 hr
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