Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,4S)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one
C[C@@]12CC[C@@H](C1)C(C2=O)(C)C
InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1
LHXDLQBQYFFVNW-OIBJUYFYSA-N
CSID:74207, http://www.chemspider.com/Chemical-Structure.74207.html (accessed 14:53, May 21, 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) = 3.04 Log Kow (Exper. database match) = 3.52 Exper. Ref: Griffin,S et al. (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 203.89 (Adapted Stein & Brown method) Melting Pt (deg C): 28.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.721 (Mean VP of Antoine & Grain methods) MP (exp database): 5 deg C BP (exp database): 193 deg C VP (exp database): 8.17E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 73.14 log Kow used: 3.52 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2150 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 706.1 mg/L Wat Sol (Exper. database match) = 2150.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.00E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.975E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (exp database) Log Kaw used: -2.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.063 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3140 Biowin2 (Non-Linear Model) : 0.0451 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4160 (weeks-months) Biowin4 (Primary Survey Model) : 3.2990 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5851 Biowin6 (MITI Non-Linear Model): 0.5988 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7836 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): 109 Pa (0.817 mm Hg) Log Koa (Koawin est ): 6.063 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E-008 Octanol/air (Koa) model: 2.84E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.95E-007 Mackay model : 2.2E-006 Octanol/air (Koa) model: 2.27E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.8867 E-12 cm3/molecule-sec Half-Life = 0.900 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.798 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.6E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 104 Log Koc: 2.017 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 = 2.010 (BCF = 102.4) log Kow used: 3.52 (expkow database) Volatilization from Water: Henry LC: 7E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 11.58 hours Half-Life from Model Lake : 229.8 hours (9.574 days) Removal In Wastewater Treatment: Total removal: 16.38 percent Total biodegradation: 0.18 percent Total sludge adsorption: 13.09 percent Total to Air: 3.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.999 21.6 1000 Water 14.8 900 1000 Soil 83.1 1.8e+003 1000 Sediment 1.12 8.1e+003 0 Persistence Time: 997 hr
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