Try beta.chemspider
- 5 of 5 defined stereocentres
(1R,2R,5S)-5-[(1S,4S)-4-Bromo-3,3-dimethylcyclohexyl]-2-methylbicyclo[3.1.0]hexan-2-ol
C[C@]1([C@H](CC[C@@H](C1)[C@@]23[C@@H](C2)[C@@](CC3)(O)C)Br)C
InChI=1S/C15H25BrO/c1-13(2)8-10(4-5-12(13)16)15-7-6-14(3,17)11(15)9-15/h10-12,17H,4-9H2,1-3H3/t10-,11-,12-,14+,15-/m0/s1
MQUZYQLOIRGXAN-JVSQWTDWSA-N
CSID:10263580, http://www.chemspider.com/Chemical-Structure.10263580.html (accessed 14:52, Jun 30, 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) = 5.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.04 (Adapted Stein & Brown method) Melting Pt (deg C): 110.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-006 (Modified Grain method) Subcooled liquid VP: 2.2E-005 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): 0.5342 log Kow used: 5.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1199 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-006 atm-m3/mole Group Method: 2.74E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.352E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.70 (KowWin est) Log Kaw used: -4.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0062 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9260 (months ) Biowin4 (Primary Survey Model) : 2.9881 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2724 Biowin6 (MITI Non-Linear Model): 0.0116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6480 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): 0.00293 Pa (2.2E-005 mm Hg) Log Koa (Koawin est ): 9.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00102 Octanol/air (Koa) model: 0.00215 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0356 Mackay model : 0.0756 Octanol/air (Koa) model: 0.147 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.6471 E-12 cm3/molecule-sec Half-Life = 0.846 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.149 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0556 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1740 Log Koc: 3.241 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 = 3.686 (BCF = 4849) log Kow used: 5.70 (estimated) Volatilization from Water: Henry LC: 2.74E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.709E+004 hours (1545 days) Half-Life from Model Lake : 4.048E+005 hours (1.687E+004 days) Removal In Wastewater Treatment: Total removal: 90.34 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.58 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 0.0589 20.3 1000 Water 3.54 1.44e+003 1000 Soil 52.7 2.88e+003 1000 Sediment 43.7 1.3e+004 0 Persistence Time: 4.21e+003 hr
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