- 3 of 3 defined stereocentres
N-[(7S,7bR,10aS)-1,2,3,9-Tetramethoxy-8-oxo-5,6,7,7b,8,10a-hexahydrobenzo[a]cyclopenta[3,4]cyclobuta[1,2-c][7]annulen-7-yl]acetamide
CC(=O)N[C@H]1CCc2cc(c(c(c2C3=C1[C@H]4[C@@H]3C=C(C4=O)OC)OC)OC)OC
InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13+,18-/m1/s1
VKPVZFOUXUQJMW-FHSNZYRGSA-N
CSID:214196, http://www.chemspider.com/Chemical-Structure.214196.html (accessed 15:32, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.37 (Adapted Stein & Brown method) Melting Pt (deg C): 238.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.87E-012 (Modified Grain method) Subcooled liquid VP: 9.99E-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): 87.69 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.713 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.919E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -14.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.794 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8774 Biowin2 (Non-Linear Model) : 0.9697 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9819 (months ) Biowin4 (Primary Survey Model) : 3.6077 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3731 Biowin6 (MITI Non-Linear Model): 0.0306 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5372 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): 1.33E-007 Pa (9.99E-010 mm Hg) Log Koa (Koawin est ): 16.794 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.5 Octanol/air (Koa) model: 1.53E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 434.6152 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.719 Min Ozone Reaction: OVERALL Ozone Rate Constant = 582.399963 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.834 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2052 Log Koc: 3.312 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 = 0.694 (BCF = 4.948) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 2.54E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.607E+013 hours (1.92E+012 days) Half-Life from Model Lake : 5.026E+014 hours (2.094E+013 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 2.85e-007 0.0437 1000 Water 27.5 1.44e+003 1000 Soil 72.5 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.72e+003 hr
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