Try beta.chemspider
- 6 of 6 defined stereocentres
(1S,3R,4S,6R,8S,9S)-3-Bromo-9-chloro-2,2,8-trimethyltricyclo[6.2.2.0~1,6~]dodecane-4,6-diol
C[C@]31CC[C@@]2(C[C@@H]1Cl)[C@](O)(C[C@H](O)[C@H](Br)C2(C)C)C3
InChI=1S/C15H24BrClO2/c1-12(2)11(16)9(18)6-15(19)8-13(3)4-5-14(12,15)7-10(13)17/h9-11,18-19H,4-8H2,1-3H3/t9-,10-,11-,13-,14-,15-/m0/s1
ZMHIWDPAJYFEAG-XAUBGQFWSA-N
CSID:10472957, http://www.chemspider.com/Chemical-Structure.10472957.html (accessed 16:12, May 3, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.92 (Adapted Stein & Brown method) Melting Pt (deg C): 152.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-008 (Modified Grain method) Subcooled liquid VP: 2.4E-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): 3.767 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-008 atm-m3/mole Group Method: 1.07E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.486E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -6.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1544 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5892 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7908 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3324 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7441 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): 3.2E-005 Pa (2.4E-007 mm Hg) Log Koa (Koawin est ): 9.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0938 Octanol/air (Koa) model: 0.00187 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.772 Mackay model : 0.882 Octanol/air (Koa) model: 0.13 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.5314 E-12 cm3/molecule-sec Half-Life = 0.577 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.926 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 140.4 Log Koc: 2.147 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 = 2.190 (BCF = 155) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 1.81E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.067E+004 hours (2528 days) Half-Life from Model Lake : 6.62E+005 hours (2.758E+004 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.0506 13.9 1000 Water 5.39 4.32e+003 1000 Soil 93.4 8.64e+003 1000 Sediment 1.17 3.89e+004 0 Persistence Time: 5.94e+003 hr
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