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- 1 of 1 defined stereocentres
N-[(2S)-1-(Dimethylamino)-2-propanyl]-4-methoxybenzo[a]phenazine-11-carboxamide
C[C@@H](CN(C)C)NC(=O)C1=C2C(=CC=C1)N=C3C=CC4=C(C3=N2)C=CC=C4OC
InChI=1S/C23H24N4O2/c1-14(13-27(2)3)24-23(28)17-8-5-9-18-22(17)26-21-16-7-6-10-20(29-4)15(16)11-12-19(21)25-18/h5-12,14H,13H2,1-4H3,(H,24,28)/t14-/m0/s1
ACAXGYADTLFREX-AWEZNQCLSA-N
CSID:8397374, http://www.chemspider.com/Chemical-Structure.8397374.html (accessed 04:32, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.86 (Adapted Stein & Brown method) Melting Pt (deg C): 261.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-013 (Modified Grain method) Subcooled liquid VP: 5.85E-011 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): 0.982 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81.342 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.964E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -17.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.155 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0421 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1742 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5796 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1404 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8502 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): 7.8E-009 Pa (5.85E-011 mm Hg) Log Koa (Koawin est ): 20.155 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 385 Octanol/air (Koa) model: 3.51E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.1020 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.861 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.603E+004 Log Koc: 4.748 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 = 1.514 (BCF = 32.63) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 1.27E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.086E+015 hours (3.786E+014 days) Half-Life from Model Lake : 9.912E+016 hours (4.13E+015 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 7.75e-009 1.72 1000 Water 7.81 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 0.159 3.89e+004 0 Persistence Time: 6.08e+003 hr
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