Try beta.chemspider
- 7 of 7 defined stereocentres
(1S,2R,4S,5S)-4-Bromo-2-[(1S,3S,5R)-3-bromo-5-hydroxy-1,2,2-trimethylcyclopentyl]-5-chloro-2-hydroxy-5-methylcyclohexyl acetate
CC2(C)[C@@H](Br)C[C@@H](O)[C@@]2(C)[C@]1(O)C[C@H](Br)[C@@](C)(Cl)C[C@@H]1OC(C)=O
InChI=1S/C17H27Br2ClO4/c1-9(21)24-13-8-15(4,20)11(19)7-17(13,23)16(5)12(22)6-10(18)14(16,2)3/h10-13,22-23H,6-8H2,1-5H3/t10-,11-,12+,13-,15-,16+,17-/m0/s1
YZHYAKQANFUWDQ-IIVKZSCBSA-N
CSID:8824136, http://www.chemspider.com/Chemical-Structure.8824136.html (accessed 22:33, Apr 23, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.03 (Adapted Stein & Brown method) Melting Pt (deg C): 192.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-011 (Modified Grain method) Subcooled liquid VP: 1.26E-009 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): 0.07912 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.665 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.771E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -9.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0926 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4513 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8546 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3334 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0928 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): 1.68E-007 Pa (1.26E-009 mm Hg) Log Koa (Koawin est ): 14.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.9 Octanol/air (Koa) model: 26.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.3563 E-12 cm3/molecule-sec Half-Life = 0.406 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.870 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 92.1 Log Koc: 1.964 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.921 (BCF = 834.4) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 1.13E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.148E+008 hours (4.782E+006 days) Half-Life from Model Lake : 1.252E+009 hours (5.217E+007 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 0.0119 9.74 1000 Water 3.63 4.32e+003 1000 Soil 87.5 8.64e+003 1000 Sediment 8.9 3.89e+004 0 Persistence Time: 7.98e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight