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- 2 of 2 defined stereocentres
(2R,3R)-3-(2-Oxopropyl)-2-pentylcyclopentanone
O=C(C[C@@H]1[C@H](C(=O)CC1)CCCCC)C
InChI=1S/C13H22O2/c1-3-4-5-6-12-11(9-10(2)14)7-8-13(12)15/h11-12H,3-9H2,1-2H3/t11-,12-/m1/s1
PMVDYAQAPLAXSY-VXGBXAGGSA-N
CSID:9681524, http://www.chemspider.com/Chemical-Structure.9681524.html (accessed 13:29, Jun 14, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.02 (Adapted Stein & Brown method) Melting Pt (deg C): 76.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000908 (Modified Grain method) Subcooled liquid VP: 0.00278 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): 368.5 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 435.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-007 atm-m3/mole Group Method: 1.77E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.819E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -5.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.606 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7695 Biowin2 (Non-Linear Model) : 0.7231 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9878 (weeks ) Biowin4 (Primary Survey Model) : 3.7689 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6342 Biowin6 (MITI Non-Linear Model): 0.6275 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4557 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.371 Pa (0.00278 mm Hg) Log Koa (Koawin est ): 7.606 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.09E-006 Octanol/air (Koa) model: 9.91E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000292 Mackay model : 0.000647 Octanol/air (Koa) model: 0.000792 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.6421 E-12 cm3/molecule-sec Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.410 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00047 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 84.78 Log Koc: 1.928 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 = 1.123 (BCF = 13.26) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 1.77E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.797E+004 hours (1999 days) Half-Life from Model Lake : 5.235E+005 hours (2.181E+004 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.217 6.82 1000 Water 22.3 360 1000 Soil 77.4 720 1000 Sediment 0.127 3.24e+003 0 Persistence Time: 610 hr
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