Try beta.chemspider
- 1 of 1 defined stereocentres
N-[(7S)-1,2,3-Trimethoxy-10-(methylamino)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide
CC(=O)N[C@H]1CCc2cc(c(c(c2-c3c1cc(=O)c(cc3)NC)OC)OC)OC
InChI=1S/C22H26N2O5/c1-12(25)24-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-17(23-2)18(26)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,26)(H,24,25)/t16-/m0/s1
NLBLGIGBTKMQSA-INIZCTEOSA-N
CSID:16818, http://www.chemspider.com/Chemical-Structure.16818.html (accessed 17:58, May 21, 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) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.11 (Adapted Stein & Brown method) Melting Pt (deg C): 246.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-012 (Modified Grain method) Subcooled liquid VP: 3.92E-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): 78.05 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 365.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.048E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.88 (KowWin est) Log Kaw used: -16.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.859 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3791 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0172 (months ) Biowin4 (Primary Survey Model) : 3.6622 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3954 Biowin6 (MITI Non-Linear Model): 0.0359 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3286 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): 5.23E-008 Pa (3.92E-010 mm Hg) Log Koa (Koawin est ): 18.859 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 57.4 Octanol/air (Koa) model: 1.77E+006 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 = 377.5625 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.397 Min Ozone Reaction: OVERALL Ozone Rate Constant = 63.355000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.047 Min 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 : 2.085E+004 Log Koc: 4.319 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 = 0.746 (BCF = 5.566) log Kow used: 1.88 (estimated) Volatilization from Water: Henry LC: 2.57E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.548E+015 hours (1.895E+014 days) Half-Life from Model Lake : 4.961E+016 hours (2.067E+015 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 7.35e-009 0.265 1000 Water 25.8 1.44e+003 1000 Soil 74.1 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.78e+003 hr
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