Try beta.chemspider
- 2 of 2 defined stereocentres
(2R)-6-Methyl-2-[(1R)-4-methyl-3-cyclohexen-1-yl]-5-hepten-2-yl acetate
CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)OC(=O)C
InChI=1S/C17H28O2/c1-13(2)7-6-12-17(5,19-15(4)18)16-10-8-14(3)9-11-16/h7-8,16H,6,9-12H2,1-5H3/t16-,17+/m0/s1
RQYNNIWGGJJGDH-DLBZAZTESA-N
CSID:4932911, http://www.chemspider.com/Chemical-Structure.4932911.html (accessed 16:41, 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) = 6.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.19 (Adapted Stein & Brown method) Melting Pt (deg C): 63.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000324 (Modified Grain method) Subcooled liquid VP: 0.000739 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): 0.04246 log Kow used: 6.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0234 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.40E-003 atm-m3/mole Group Method: 1.31E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.655E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.63 (KowWin est) Log Kaw used: -0.745 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6119 Biowin2 (Non-Linear Model) : 0.8335 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5429 (weeks-months) Biowin4 (Primary Survey Model) : 3.5418 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5218 Biowin6 (MITI Non-Linear Model): 0.3387 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1398 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): 0.0985 Pa (0.000739 mm Hg) Log Koa (Koawin est ): 7.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.04E-005 Octanol/air (Koa) model: 5.82E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0011 Mackay model : 0.00243 Octanol/air (Koa) model: 0.000465 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.3001 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.696 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00176 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.025E+004 Log Koc: 4.011 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.710E-003 L/mol-sec Kb Half-Life at pH 8: 8.104 years Kb Half-Life at pH 7: 81.039 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.408 (BCF = 2.559e+004) log Kow used: 6.63 (estimated) Volatilization from Water: Henry LC: 0.000131 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.927 hours Half-Life from Model Lake : 233.7 hours (9.739 days) Removal In Wastewater Treatment: Total removal: 93.59 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.79 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00466 0.26 1000 Water 2.45 900 1000 Soil 30.9 1.8e+003 1000 Sediment 66.6 8.1e+003 0 Persistence Time: 2.8e+003 hr
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