Try beta.chemspider
N-Ethyl-6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.0~2,11~.0~4,9~]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide
CCNC(=O)C12CCC(C1(C)C)(c3c2nc4cc(c(cc4n3)C)C)C
InChI=1S/C21H27N3O/c1-7-22-18(25)21-9-8-20(6,19(21,4)5)16-17(21)24-15-11-13(3)12(2)10-14(15)23-16/h10-11H,7-9H2,1-6H3,(H,22,25)
YIOOSVKFCXHRLV-UHFFFAOYSA-N
CSID:2230507, http://www.chemspider.com/Chemical-Structure.2230507.html (accessed 07:00, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.49 (Adapted Stein & Brown method) Melting Pt (deg C): 210.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-010 (Modified Grain method) Subcooled liquid VP: 3.37E-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): 1.525 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7027 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-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.037E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -11.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.400 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3546 Biowin2 (Non-Linear Model) : 0.0428 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6131 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9689 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2275 Biowin6 (MITI Non-Linear Model): 0.0356 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2012 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): 4.49E-006 Pa (3.37E-008 mm Hg) Log Koa (Koawin est ): 15.400 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.668 Octanol/air (Koa) model: 617 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.9588 E-12 cm3/molecule-sec Half-Life = 0.345 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.146 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.648E+004 Log Koc: 4.937 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 = 2.622 (BCF = 418.7) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 1.99E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.405E+009 hours (2.252E+008 days) Half-Life from Model Lake : 5.896E+010 hours (2.457E+009 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 1.22e-005 8.29 1000 Water 3.76 4.32e+003 1000 Soil 92.7 8.64e+003 1000 Sediment 3.59 3.89e+004 0 Persistence Time: 8.38e+003 hr
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