Try beta.chemspider
N,6,7,12,15,15-Hexamethyl-3,10-diazatetracyclo[10.2.1.0~2,11~.0~4,9~]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide
Cc1cc2c(cc1C)nc3c(n2)C4(CCC3(C4(C)C)C(=O)NC)C
InChI=1S/C20H25N3O/c1-11-9-13-14(10-12(11)2)23-16-15(22-13)19(5)7-8-20(16,17(24)21-6)18(19,3)4/h9-10H,7-8H2,1-6H3,(H,21,24)
SKUOWORXAYFSPD-UHFFFAOYSA-N
CSID:2228529, http://www.chemspider.com/Chemical-Structure.2228529.html (accessed 23:05, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.89 (Adapted Stein & Brown method) Melting Pt (deg C): 205.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.1E-010 (Modified Grain method) Subcooled liquid VP: 6.6E-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): 4.855 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.122 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.100E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -11.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3613 Biowin2 (Non-Linear Model) : 0.0517 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6441 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9891 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2198 Biowin6 (MITI Non-Linear Model): 0.0348 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2272 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): 8.8E-006 Pa (6.6E-008 mm Hg) Log Koa (Koawin est ): 15.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.341 Octanol/air (Koa) model: 264 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.925 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.5197 E-12 cm3/molecule-sec Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.664 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.689E+004 Log Koc: 4.671 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 = 2.244 (BCF = 175.3) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 1.5E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.02E+009 hours (2.925E+008 days) Half-Life from Model Lake : 7.658E+010 hours (3.191E+009 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 4.94e-006 9.33 1000 Water 4.26 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.12 3.89e+004 0 Persistence Time: 7.96e+003 hr
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