- Double-bond stereo
Diethyl 2,2-bis[(Z)-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-ylidene)methyl]succinate
CCOC(=O)CC(C(=O)OCC)(/C=C/1\C(=O)C2(C(C1CC2)(C)C)C)/C=C/3\C(=O)C4(C(C3CC4)(C)C)C
InChI=1S/C30H42O6/c1-9-35-22(31)17-30(25(34)36-10-2,15-18-20-11-13-28(7,23(18)32)26(20,3)4)16-19-21-12-14-29(8,24(19)33)27(21,5)6/h15-16,20-21H,9-14,17H2,1-8H3/b18-15-,19-16-
JKJGEDWLVPLFJQ-SAQCZPFTSA-N
CSID:4644715, http://www.chemspider.com/Chemical-Structure.4644715.html (accessed 21:37, Apr 19, 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) = 7.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.81 (Adapted Stein & Brown method) Melting Pt (deg C): 222.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.86E-011 (Modified Grain method) Subcooled liquid VP: 7.67E-009 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): 0.000499 log Kow used: 7.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00025848 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.40E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.705E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.22 (KowWin est) Log Kaw used: -10.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.684 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0475 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2720 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7746 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7574 Biowin6 (MITI Non-Linear Model): 0.2445 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3820 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): 1.02E-006 Pa (7.67E-009 mm Hg) Log Koa (Koawin est ): 17.684 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.93 Octanol/air (Koa) model: 1.19E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.7774 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.747 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.241E+004 Log Koc: 4.350 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.667E-003 L/mol-sec Kb Half-Life at pH 8: 2.272 years Kb Half-Life at pH 7: 22.719 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.509 (BCF = 3.231e+004) log Kow used: 7.22 (estimated) Volatilization from Water: Henry LC: 8.4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.556E+009 hours (6.485E+007 days) Half-Life from Model Lake : 1.698E+010 hours (7.075E+008 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.000129 1.33 1000 Water 0.634 4.32e+003 1000 Soil 52.9 8.64e+003 1000 Sediment 46.5 3.89e+004 0 Persistence Time: 1.47e+004 hr
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