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- Double-bond stereo
- 3 of 3 defined stereocentres
(2E)-3-[(1R,2S,3R)-2-Ethyl-2-isobutyryl-3-methylcyclopentyl]-2-propen-1-yl 4-bromobenzoate
Brc1ccc(cc1)C(=O)OC/C=C/[C@@H]2[C@](C(=O)C(C)C)(CC)[C@H](C)CC2
InChI=1S/C22H29BrO3/c1-5-22(20(24)15(2)3)16(4)8-11-18(22)7-6-14-26-21(25)17-9-12-19(23)13-10-17/h6-7,9-10,12-13,15-16,18H,5,8,11,14H2,1-4H3/b7-6+/t16-,18+,22+/m1/s1
LINNMGSWPDCMHQ-KIXJCZNISA-N
CSID:8269170, http://www.chemspider.com/Chemical-Structure.8269170.html (accessed 06:17, Jun 16, 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) = 6.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.53 (Adapted Stein & Brown method) Melting Pt (deg C): 166.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-008 (Modified Grain method) Subcooled liquid VP: 8.93E-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): 0.002974 log Kow used: 6.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.053545 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.761E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.88 (KowWin est) Log Kaw used: -5.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4337 Biowin2 (Non-Linear Model) : 0.0601 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0376 (months ) Biowin4 (Primary Survey Model) : 3.1396 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3138 Biowin6 (MITI Non-Linear Model): 0.0537 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8402 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): 0.000119 Pa (8.93E-007 mm Hg) Log Koa (Koawin est ): 12.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0252 Octanol/air (Koa) model: 0.422 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.476 Mackay model : 0.668 Octanol/air (Koa) model: 0.971 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.5048 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 86.1048 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.635 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.491 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.572 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.163E+004 Log Koc: 4.619 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.457E-001 L/mol-sec Kb Half-Life at pH 8: 23.205 days Kb Half-Life at pH 7: 232.050 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.601 (BCF = 3.994e+004) log Kow used: 6.88 (estimated) Volatilization from Water: Henry LC: 1.08E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.113E+004 hours (463.8 days) Half-Life from Model Lake : 1.216E+005 hours (5066 days) Removal In Wastewater Treatment: Total removal: 93.78 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.01 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 0.0126 1.28 1000 Water 1.62 1.44e+003 1000 Soil 31.5 2.88e+003 1000 Sediment 66.9 1.3e+004 0 Persistence Time: 4.58e+003 hr
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