Try beta.chemspider
- Charge
- 4 of 4 defined stereocentres
(1S,2R,4S,7R)-2-Bromo-5-oxobicyclo[2.2.1]heptane-7-carboxylate
C1[C@H]2[C@H]([C@@H]([C@@H]1Br)CC2=O)C(=O)[O-]
InChI=1S/C8H9BrO3/c9-5-1-4-6(10)2-3(5)7(4)8(11)12/h3-5,7H,1-2H2,(H,11,12)/p-1/t3-,4-,5-,7+/m1/s1
BXXPKNCQABBGDK-WYWMIBKRSA-M
CSID:10043549, http://www.chemspider.com/Chemical-Structure.10043549.html (accessed 23:38, Jul 6, 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) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 334.23 (Adapted Stein & Brown method) Melting Pt (deg C): 115.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.93E-005 (Modified Grain method) Subcooled liquid VP: 0.000311 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): 7278 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32326 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-011 atm-m3/mole Group Method: 1.09E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.656E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -8.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6699 Biowin2 (Non-Linear Model) : 0.0104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0552 (weeks ) Biowin4 (Primary Survey Model) : 3.9102 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5037 Biowin6 (MITI Non-Linear Model): 0.0554 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9078 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0415 Pa (0.000311 mm Hg) Log Koa (Koawin est ): 10.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.23E-005 Octanol/air (Koa) model: 0.00347 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00261 Mackay model : 0.00575 Octanol/air (Koa) model: 0.217 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.1837 E-12 cm3/molecule-sec Half-Life = 1.307 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.684 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00418 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 1.09E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.2E+009 hours (3.417E+008 days) Half-Life from Model Lake : 8.946E+010 hours (3.727E+009 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 2.4e-006 31.4 1000 Water 33 360 1000 Soil 66.9 720 1000 Sediment 0.0689 3.24e+003 0 Persistence Time: 621 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight