Try beta.chemspider
- Double-bond stereo
Bis(2-methyl-2-propanyl) 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylvinyl]-1,3-cyclohexanedicarboxylate
CC1(CC(=O)C(C(C1C(=O)OC(C)(C)C)/C=C/c2ccccc2)C(=O)OC(C)(C)C)O
InChI=1S/C25H34O6/c1-23(2,3)30-21(27)19-17(14-13-16-11-9-8-10-12-16)20(22(28)31-24(4,5)6)25(7,29)15-18(19)26/h8-14,17,19-20,29H,15H2,1-7H3/b14-13+
XPPRYOYKKOSLAZ-BUHFOSPRSA-N
CSID:4479956, http://www.chemspider.com/Chemical-Structure.4479956.html (accessed 02:33, May 13, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.90 (Adapted Stein & Brown method) Melting Pt (deg C): 186.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-011 (Modified Grain method) Subcooled liquid VP: 8.19E-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): 2.01 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.53E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.763E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -12.732 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4741 Biowin2 (Non-Linear Model) : 0.7739 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8913 (months ) Biowin4 (Primary Survey Model) : 3.2068 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5527 Biowin6 (MITI Non-Linear Model): 0.0879 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1795 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): 1.09E-007 Pa (8.19E-010 mm Hg) Log Koa (Koawin est ): 16.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.5 Octanol/air (Koa) model: 1.67E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.2275 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 82.8275 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.706 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.550 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 548.1 Log Koc: 2.739 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.244E-005 L/mol-sec Kb Half-Life at pH 8: 1765.257 years Kb Half-Life at pH 7: 1.765E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.458 (BCF = 287) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 4.53E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.682E+011 hours (1.117E+010 days) Half-Life from Model Lake : 2.926E+012 hours (1.219E+011 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 2.84e-005 1.85 1000 Water 8.36 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 3.2 1.3e+004 0 Persistence Time: 2.95e+003 hr
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