Try beta.chemspider
- 2 of 2 defined stereocentres
1-[(1R,5S)-5-Isopropyl-2-methyl-2-cyclohexen-1-yl]-1-propanone
O=C([C@H]1C(=C/C[C@H](C(C)C)C1)\C)CC
InChI=1S/C13H22O/c1-5-13(14)12-8-11(9(2)3)7-6-10(12)4/h6,9,11-12H,5,7-8H2,1-4H3/t11-,12+/m0/s1
DZSVIVLGBJKQAP-NWDGAFQWSA-N
CSID:5360974, http://www.chemspider.com/Chemical-Structure.5360974.html (accessed 10:12, May 4, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.90 (Adapted Stein & Brown method) Melting Pt (deg C): 24.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0381 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 12.49 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62.497 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.86E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.799E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -1.802 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.982 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6619 Biowin2 (Non-Linear Model) : 0.4493 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7473 (weeks-months) Biowin4 (Primary Survey Model) : 3.5452 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3227 Biowin6 (MITI Non-Linear Model): 0.1679 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2486 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): 4.99 Pa (0.0374 mm Hg) Log Koa (Koawin est ): 5.982 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.02E-007 Octanol/air (Koa) model: 2.36E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.17E-005 Mackay model : 4.81E-005 Octanol/air (Koa) model: 1.88E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.0166 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.258 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 3.49E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 728.9 Log Koc: 2.863 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 = 2.522 (BCF = 332.6) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 0.000386 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.537 hours Half-Life from Model Lake : 155.5 hours (6.478 days) Removal In Wastewater Treatment: Total removal: 46.02 percent Total biodegradation: 0.35 percent Total sludge adsorption: 36.55 percent Total to Air: 9.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0371 0.51 1000 Water 10.3 900 1000 Soil 85.9 1.8e+003 1000 Sediment 3.71 8.1e+003 0 Persistence Time: 976 hr
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