Try beta.chemspider
- 1 of 1 defined stereocentres
N-[(7S)-10-(Diethylamino)-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide
CCN(CC)c1ccc-2c(cc1=O)[C@H](CCc3c2c(c(c(c3)OC)OC)OC)NC(=O)C
InChI=1S/C25H32N2O5/c1-7-27(8-2)20-12-10-17-18(14-21(20)29)19(26-15(3)28)11-9-16-13-22(30-4)24(31-5)25(32-6)23(16)17/h10,12-14,19H,7-9,11H2,1-6H3,(H,26,28)/t19-/m0/s1
VBJDWXFOMWSFLB-IBGZPJMESA-N
CSID:21880, http://www.chemspider.com/Chemical-Structure.21880.html (accessed 18:48, Apr 29, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.50 (Adapted Stein & Brown method) Melting Pt (deg C): 257.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-013 (Modified Grain method) Subcooled liquid VP: 9.1E-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): 4.078 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.959 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 : 9.93E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.724E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -16.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.462 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9999 Biowin2 (Non-Linear Model) : 0.9835 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6449 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2702 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2513 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6083 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): 1.21E-008 Pa (9.1E-011 mm Hg) Log Koa (Koawin est ): 19.462 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 247 Octanol/air (Koa) model: 7.11E+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 = 397.0047 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.398 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 : 9.231E+004 Log Koc: 4.965 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 = 1.664 (BCF = 46.18) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 9.93E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.238E+015 hours (5.156E+013 days) Half-Life from Model Lake : 1.35E+016 hours (5.625E+014 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 3.48e-008 0.26 1000 Water 6.42 4.32e+003 1000 Soil 93.4 8.64e+003 1000 Sediment 0.216 3.89e+004 0 Persistence Time: 6.69e+003 hr
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