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- Double-bond stereo
Ethyl (2Z)-{8-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-3-pyrrolidinylidene]-3,3,6,10-tetramethyl-2-azaspiro[4.5]deca-6,9-dien-1-ylidene}acetate
CCOC(=O)/C=C\1/C(=C2C=C(C\3(CC(N/C3=C\C(=O)OCC)(C)C)C(=C2)C)C)CC(N1)(C)C
InChI=1S/C27H38N2O4/c1-9-32-23(30)13-21-20(15-25(5,6)28-21)19-11-17(3)27(18(4)12-19)16-26(7,8)29-22(27)14-24(31)33-10-2/h11-14,28-29H,9-10,15-16H2,1-8H3/b20-19-,21-13-,22-14-
LXYBWBDLDKFNSB-HLYSYRHCSA-N
CSID:4454202, http://www.chemspider.com/Chemical-Structure.4454202.html (accessed 13:37, 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) = 5.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.48 (Adapted Stein & Brown method) Melting Pt (deg C): 217.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-010 (Modified Grain method) Subcooled liquid VP: 1.58E-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): 0.3356 log Kow used: 5.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.513E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.42 (KowWin est) Log Kaw used: -10.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6353 Biowin2 (Non-Linear Model) : 0.8535 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8875 (months ) Biowin4 (Primary Survey Model) : 3.2760 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4829 Biowin6 (MITI Non-Linear Model): 0.0300 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5870 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): 2.11E-006 Pa (1.58E-008 mm Hg) Log Koa (Koawin est ): 16.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42 Octanol/air (Koa) model: 4.37E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 414.5554 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.577 Min Ozone Reaction: OVERALL Ozone Rate Constant = 35.709999 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 46.212 Min Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.578E+005 Log Koc: 5.661 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.247E-002 L/mol-sec Kb Half-Life at pH 8: 1.761 years Kb Half-Life at pH 7: 17.606 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.471 (BCF = 2960) log Kow used: 5.42 (estimated) Volatilization from Water: Henry LC: 3.62E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.448E+009 hours (1.437E+008 days) Half-Life from Model Lake : 3.762E+010 hours (1.567E+009 days) Removal In Wastewater Treatment: Total removal: 87.19 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.45 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 9.55e-005 0.343 1000 Water 4.41 1.44e+003 1000 Soil 63.2 2.88e+003 1000 Sediment 32.4 1.3e+004 0 Persistence Time: 4.11e+003 hr
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