Try beta.chemspider
- 1 of 2 defined stereocentres
N-[(7S)-10-(2-Heptanylamino)-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide
CCCCCC(C)Nc1ccc-2c(cc1=O)[C@H](CCc3c2c(c(c(c3)OC)OC)OC)NC(=O)C
InChI=1S/C28H38N2O5/c1-7-8-9-10-17(2)29-23-14-12-20-21(16-24(23)32)22(30-18(3)31)13-11-19-15-25(33-4)27(34-5)28(35-6)26(19)20/h12,14-17,22H,7-11,13H2,1-6H3,(H,29,32)(H,30,31)/t17?,22-/m0/s1
JNZRRNMBMPUZGF-UGNFMNBCSA-N
CSID:17467796, http://www.chemspider.com/Chemical-Structure.17467796.html (accessed 20:03, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.74 (Adapted Stein & Brown method) Melting Pt (deg C): 275.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-014 (Modified Grain method) Subcooled liquid VP: 9.05E-012 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): 0.08114 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.44485 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 : 1.40E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.229E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -16.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4474 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1295 (months ) Biowin4 (Primary Survey Model) : 3.8098 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2924 Biowin6 (MITI Non-Linear Model): 0.0166 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7877 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-009 Pa (9.05E-012 mm Hg) Log Koa (Koawin est ): 20.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49E+003 Octanol/air (Koa) model: 2.41E+008 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 = 404.2119 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.052 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 : 7.209E+005 Log Koc: 5.858 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 = 2.958 (BCF = 907.4) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 1.4E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.187E+014 hours (3.828E+013 days) Half-Life from Model Lake : 1.002E+016 hours (4.176E+014 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 1.12e-006 0.258 1000 Water 7.03 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 12.3 1.3e+004 0 Persistence Time: 3.25e+003 hr
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