Try beta.chemspider
- 2 of 2 defined stereocentres
Dimethyl (1R,2R)-1,2-dibromo-1,2-cyclobutanedicarboxylate
COC(=O)[C@@]1(CC[C@]1(C(=O)OC)Br)Br
InChI=1S/C8H10Br2O4/c1-13-5(11)7(9)3-4-8(7,10)6(12)14-2/h3-4H2,1-2H3/t7-,8-/m1/s1
DIIOSVRCKOEFMI-HTQZYQBOSA-N
CSID:10430533, http://www.chemspider.com/Chemical-Structure.10430533.html (accessed 15:05, Jun 14, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 284.46 (Adapted Stein & Brown method) Melting Pt (deg C): 45.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00287 (Modified Grain method) Subcooled liquid VP: 0.00444 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): 267.2 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.663E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -6.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4786 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3841 (weeks-months) Biowin4 (Primary Survey Model) : 3.5935 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7869 Biowin6 (MITI Non-Linear Model): 0.1289 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8303 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): 0.592 Pa (0.00444 mm Hg) Log Koa (Koawin est ): 8.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.07E-006 Octanol/air (Koa) model: 5.77E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000183 Mackay model : 0.000405 Octanol/air (Koa) model: 0.00459 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9153 E-12 cm3/molecule-sec Half-Life = 11.685 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000294 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.26 Log Koc: 1.419 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.401E-001 L/mol-sec Kb Half-Life at pH 8: 33.408 days Kb Half-Life at pH 7: 334.081 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.639 (BCF = 4.359) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 5.72E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.859E+005 hours (7747 days) Half-Life from Model Lake : 2.029E+006 hours (8.452E+004 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.0598 281 1000 Water 28.2 900 1000 Soil 71.6 1.8e+003 1000 Sediment 0.0841 8.1e+003 0 Persistence Time: 1.28e+003 hr
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