Try beta.chemspider
- 2 of 3 defined stereocentres
(1R,8R)-2,2,7,7-Tetramethyltricyclo[6.2.1.0~1,6~]undecan-5-one
CC1(CCC(=O)C2[C@]13CC[C@H](C3)C2(C)C)C
InChI=1S/C15H24O/c1-13(2)7-6-11(16)12-14(3,4)10-5-8-15(12,13)9-10/h10,12H,5-9H2,1-4H3/t10-,12?,15-/m1/s1
VCOCESNMLNDPLX-KCOKAVLFSA-N
CSID:4932488, http://www.chemspider.com/Chemical-Structure.4932488.html (accessed 05:24, Jun 1, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.66 (Adapted Stein & Brown method) Melting Pt (deg C): 79.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00259 (Modified Grain method) Subcooled liquid VP: 0.00857 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): 18.94 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.3302 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-004 atm-m3/mole Group Method: 1.23E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.965E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -2.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0977 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0534 (months ) Biowin4 (Primary Survey Model) : 3.0473 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5023 Biowin6 (MITI Non-Linear Model): 0.3092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3980 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): 1.14 Pa (0.00857 mm Hg) Log Koa (Koawin est ): 6.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.63E-006 Octanol/air (Koa) model: 3.05E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.48E-005 Mackay model : 0.00021 Octanol/air (Koa) model: 2.44E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.2861 E-12 cm3/molecule-sec Half-Life = 0.948 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.373 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000152 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1835 Log Koc: 3.264 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 = 2.237 (BCF = 172.6) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 1.23E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 72.18 hours (3.007 days) Half-Life from Model Lake : 911.8 hours (37.99 days) Removal In Wastewater Treatment: Total removal: 22.67 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.88 percent Total to Air: 0.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.54 22.7 1000 Water 13.1 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 2.46 1.3e+004 0 Persistence Time: 1.62e+003 hr
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