Try beta.chemspider
- 6 of 6 defined stereocentres
(2R,2a'R,6''S,7R,7'S,8a'S)-7-Ethyl-6''-methyl-1',2',2a',3',3'',4,4'',5'',6'',7,8',8a'-dodecahydro-3H,6'H-dispiro[oxepine-2,4'-[5,6,8b]triazaacenaphthylene-7',2''-pyran]
O1[C@@H](/C=C\CC[C@@]14/N=C3/N[C@@]2(O[C@@H](C)CCC2)C[C@H]5N3[C@@H](C4)CC5)CC
InChI=1S/C21H33N3O2/c1-3-18-8-4-5-11-21(26-18)14-17-10-9-16-13-20(12-6-7-15(2)25-20)22-19(23-21)24(16)17/h4,8,15-18H,3,5-7,9-14H2,1-2H3,(H,22,23)/t15-,16-,17+,18+,20-,21+/m0/s1
LZFGLWWNBKSJRY-TUHKJITRSA-N
CSID:8697885, http://www.chemspider.com/Chemical-Structure.8697885.html (accessed 04:20, Jun 28, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.26 (Adapted Stein & Brown method) Melting Pt (deg C): 217.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-010 (Modified Grain method) Subcooled liquid VP: 1.42E-008 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): 0.2388 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 199.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.476E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -9.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4862 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9631 (months ) Biowin4 (Primary Survey Model) : 3.0027 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0707 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5494 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): 1.89E-006 Pa (1.42E-008 mm Hg) Log Koa (Koawin est ): 15.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58 Octanol/air (Koa) model: 262 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.8007 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.603 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.497E+004 Log Koc: 4.175 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 = 3.228 (BCF = 1690) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 2.89E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.841E+008 hours (1.601E+007 days) Half-Life from Model Lake : 4.191E+009 hours (1.746E+008 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 0.00091 0.643 1000 Water 5.93 1.44e+003 1000 Soil 71.6 2.88e+003 1000 Sediment 22.5 1.3e+004 0 Persistence Time: 3.49e+003 hr
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