Try beta.chemspider
- 2 of 2 defined stereocentres
Methyl (4R)-4-[(2S)-6-methyl-4-oxo-2-heptanyl]-1-cyclohexene-1-carboxylate
CC(C)CC(=O)C[C@H](C)[C@H]1C\C=C(/CC1)C(=O)OC
InChI=1S/C16H26O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13-/m0/s1
IIWNDLDEVPJIBT-STQMWFEESA-N
CSID:9098730, http://www.chemspider.com/Chemical-Structure.9098730.html (accessed 22:39, Jun 15, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.58 (Adapted Stein & Brown method) Melting Pt (deg C): 78.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000137 (Modified Grain method) Subcooled liquid VP: 0.000446 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): 4.806 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.727 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.50E-007 atm-m3/mole Group Method: 1.73E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.991E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -4.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.796 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8017 Biowin2 (Non-Linear Model) : 0.9455 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7282 (weeks-months) Biowin4 (Primary Survey Model) : 3.6702 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4581 Biowin6 (MITI Non-Linear Model): 0.3684 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3761 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): 0.0595 Pa (0.000446 mm Hg) Log Koa (Koawin est ): 8.796 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.04E-005 Octanol/air (Koa) model: 0.000153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00182 Mackay model : 0.00402 Octanol/air (Koa) model: 0.0121 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.0506 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.250 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.00292 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 657.1 Log Koc: 2.818 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.546 (BCF = 351.8) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 1.73E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5525 hours (230.2 days) Half-Life from Model Lake : 6.041E+004 hours (2517 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0791 2.04 1000 Water 16.1 900 1000 Soil 77.5 1.8e+003 1000 Sediment 6.34 8.1e+003 0 Persistence Time: 1.15e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight