- 2 of 2 defined stereocentres
1-[(1R,2R)-2-Methylcyclopropyl]ethanone
O=C(C)[C@@H]1C[C@H]1C
InChI=1S/C6H10O/c1-4-3-6(4)5(2)7/h4,6H,3H2,1-2H3/t4-,6-/m1/s1
CSEAGYCTZLEZON-INEUFUBQSA-N
CSID:9609780, http://www.chemspider.com/Chemical-Structure.9609780.html (accessed 13:39, Mar 29, 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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 115.99 (Adapted Stein & Brown method) Melting Pt (deg C): -49.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 22.2 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.727e+004 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18507 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.11E-005 atm-m3/mole Group Method: 2.39E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.660E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -2.680 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.660 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7077 Biowin2 (Non-Linear Model) : 0.7617 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9598 (weeks ) Biowin4 (Primary Survey Model) : 3.6839 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5833 Biowin6 (MITI Non-Linear Model): 0.6323 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2439 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): 2.79E+003 Pa (20.9 mm Hg) Log Koa (Koawin est ): 3.660 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E-009 Octanol/air (Koa) model: 1.12E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.89E-008 Mackay model : 8.61E-008 Octanol/air (Koa) model: 8.98E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5890 E-12 cm3/molecule-sec Half-Life = 18.158 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.25E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.17 Log Koc: 1.085 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 = 0.500 (BCF = 3.162) log Kow used: 0.98 (estimated) Volatilization from Water: Henry LC: 2.39E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 25.28 hours (1.053 days) Half-Life from Model Lake : 358.9 hours (14.95 days) Removal In Wastewater Treatment: Total removal: 3.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 1.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 10 436 1000 Water 41.3 360 1000 Soil 48.6 720 1000 Sediment 0.0824 3.24e+003 0 Persistence Time: 353 hr
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