Try beta.chemspider
- 2 of 2 defined stereocentres
3-Phenoxybenzyl (1R,3S)-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylate
CC1([C@@H]([C@H]1C(=O)OCc2cccc(c2)Oc3ccccc3)C=C(Br)Br)C
InChI=1S/C21H20Br2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m1/s1
GNJFNKNVSCTPDC-MJGOQNOKSA-N
CSID:162282, http://www.chemspider.com/Chemical-Structure.162282.html (accessed 04:19, Apr 26, 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) = 7.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.08 (Adapted Stein & Brown method) Melting Pt (deg C): 195.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-009 (Modified Grain method) Subcooled liquid VP: 9.79E-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): 0.0006431 log Kow used: 7.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0062999 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.533E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.23 (KowWin est) Log Kaw used: -6.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6768 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0879 (months ) Biowin4 (Primary Survey Model) : 3.3832 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1338 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7681 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): 1.31E-005 Pa (9.79E-008 mm Hg) Log Koa (Koawin est ): 13.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.23 Octanol/air (Koa) model: 4.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.892 Mackay model : 0.948 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.9271 E-12 cm3/molecule-sec Half-Life = 0.429 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.149 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.022295 E-17 cm3/molecule-sec Half-Life = 51.402 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.784E+005 Log Koc: 5.251 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.021E-002 L/mol-sec Kb Half-Life at pH 8: 199.518 days Kb Half-Life at pH 7: 5.463 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.847 (BCF = 702.6) log Kow used: 7.23 (estimated) Volatilization from Water: Henry LC: 2.21E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.806E+004 hours (2419 days) Half-Life from Model Lake : 6.335E+005 hours (2.64E+004 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 0.0571 10.2 1000 Water 1.4 1.44e+003 1000 Soil 34.9 2.88e+003 1000 Sediment 63.6 1.3e+004 0 Persistence Time: 5.1e+003 hr
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