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N-Cycloheptyl-12-oxo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
c1cc2c(cc1C(=O)NC3CCCCCC3)nc4n(c2=O)CCCCC4
InChI=1S/C21H27N3O2/c25-20(22-16-8-4-1-2-5-9-16)15-11-12-17-18(14-15)23-19-10-6-3-7-13-24(19)21(17)26/h11-12,14,16H,1-10,13H2,(H,22,25)
QPVMUXQXZJZENY-UHFFFAOYSA-N
CSID:1898415, http://www.chemspider.com/Chemical-Structure.1898415.html (accessed 01:39, Apr 27, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.56 (Adapted Stein & Brown method) Melting Pt (deg C): 242.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-012 (Modified Grain method) Subcooled liquid VP: 6.51E-010 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): 26.59 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.055E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -10.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9996 Biowin2 (Non-Linear Model) : 0.9668 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3096 (weeks-months) Biowin4 (Primary Survey Model) : 3.7486 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1618 Biowin6 (MITI Non-Linear Model): 0.0339 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8009 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): 8.68E-008 Pa (6.51E-010 mm Hg) Log Koa (Koawin est ): 13.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.6 Octanol/air (Koa) model: 2.96 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.1102 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.198 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3E+004 Log Koc: 4.477 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 = 1.416 (BCF = 26.04) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 1.14E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.656E+008 hours (4.023E+007 days) Half-Life from Model Lake : 1.053E+010 hours (4.389E+008 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 0.0163 2.21 1000 Water 15.1 900 1000 Soil 84.6 1.8e+003 1000 Sediment 0.202 8.1e+003 0 Persistence Time: 1.55e+003 hr
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