Try beta.chemspider
- 1 of 1 defined stereocentres
N-[(7S)-10-Hydroxy-1,2,3-trimethoxy-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)O)OC)OC)OC
InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t15-/m0/s1
PRGILOMAMBLWNG-HNNXBMFYSA-N
CSID:204164, http://www.chemspider.com/Chemical-Structure.204164.html (accessed 10:37, May 4, 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) = 1.18 Log Kow (Exper. database match) = 1.20 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.80 (Adapted Stein & Brown method) Melting Pt (deg C): 255.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.26E-015 (Modified Grain method) MP (exp database): 178.5 deg C Subcooled liquid VP: 2.86E-013 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): 355.9 log Kow used: 1.20 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6000 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27481 mg/L Wat Sol (Exper. database match) = 6000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.034E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (exp database) Log Kaw used: -14.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3902 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1815 (months ) Biowin4 (Primary Survey Model) : 3.7672 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5616 Biowin6 (MITI Non-Linear Model): 0.1620 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2935 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): 3.81E-011 Pa (2.86E-013 mm Hg) Log Koa (Koawin est ): 16.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.87E+004 Octanol/air (Koa) model: 2.82E+003 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 = 323.7788 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.785 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 : 578.4 Log Koc: 2.762 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 = 0.224 (BCF = 1.675) log Kow used: 1.20 (expkow database) Volatilization from Water: Henry LC: 3.37E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.411E+013 hours (1.421E+012 days) Half-Life from Model Lake : 3.721E+014 hours (1.55E+013 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.000221 0.281 1000 Water 40.5 1.44e+003 1000 Soil 59.4 2.88e+003 1000 Sediment 0.0913 1.3e+004 0 Persistence Time: 1.34e+003 hr
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