1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 2,9-dimethyl-3a,4,9,9a-tetrahydrofuro[2,3-b]quinoxaline-3-carboxylate
CC1=C(C2C(O1)N(c3ccccc3N2)C)C(=O)OC4CC5CCC4(C5(C)C)C
InChI=1S/C23H30N2O3/c1-13-18(19-20(27-13)25(5)16-9-7-6-8-15(16)24-19)21(26)28-17-12-14-10-11-23(17,4)22(14,2)3/h6-9,14,17,19-20,24H,10-12H2,1-5H3
DZCIUYJBFWBQJD-UHFFFAOYSA-N
CSID:335547, http://www.chemspider.com/Chemical-Structure.335547.html (accessed 12:15, Mar 29, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.13 (Adapted Stein & Brown method) Melting Pt (deg C): 193.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.95E-009 (Modified Grain method) Subcooled liquid VP: 2.91E-007 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): 0.3283 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6055 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.589E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -8.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4146 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6714 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8118 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0440 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2523 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): 3.88E-005 Pa (2.91E-007 mm Hg) Log Koa (Koawin est ): 13.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0773 Octanol/air (Koa) model: 2.56 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.736 Mackay model : 0.861 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 359.9887 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.393 Min Ozone Reaction: OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4285 Log Koc: 3.632 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.544E-003 L/mol-sec Kb Half-Life at pH 8: 14.223 years Kb Half-Life at pH 7: 142.230 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.977 (BCF = 947.7) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 1.38E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.298E+006 hours (3.457E+005 days) Half-Life from Model Lake : 9.052E+007 hours (3.772E+006 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 0.000717 0.257 1000 Water 3.81 4.32e+003 1000 Soil 85.2 8.64e+003 1000 Sediment 11 3.89e+004 0 Persistence Time: 7.35e+003 hr
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