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(4-Chlorophenyl)(cyclopentyl)methanone
C1CCC(C1)C(=O)C2=CC=C(C=C2)Cl
InChI=1S/C12H13ClO/c13-11-7-5-10(6-8-11)12(14)9-3-1-2-4-9/h5-9H,1-4H2
OAUNRWNNNLUFEF-UHFFFAOYSA-N
CSID:9302638, http://www.chemspider.com/Chemical-Structure.9302638.html (accessed 23:25, Jul 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.22 (Adapted Stein & Brown method) Melting Pt (deg C): 70.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000945 (Modified Grain method) Subcooled liquid VP: 0.00251 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): 12.52 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63.983 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.95E-006 atm-m3/mole Group Method: 6.58E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.073E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -3.391 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4726 Biowin2 (Non-Linear Model) : 0.0814 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5089 (weeks-months) Biowin4 (Primary Survey Model) : 3.3591 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3394 Biowin6 (MITI Non-Linear Model): 0.1697 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7804 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): 0.335 Pa (0.00251 mm Hg) Log Koa (Koawin est ): 7.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.96E-006 Octanol/air (Koa) model: 7.6E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000324 Mackay model : 0.000717 Octanol/air (Koa) model: 0.000608 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.2028 E-12 cm3/molecule-sec Half-Life = 1.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.580 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00052 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 946.2 Log Koc: 2.976 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 = 1.614 (BCF = 41.15) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 6.58E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 130 hours (5.417 days) Half-Life from Model Lake : 1539 hours (64.14 days) Removal In Wastewater Treatment: Total removal: 35.02 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.43 percent Total to Air: 0.24 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.806 25.2 1000 Water 16.3 900 1000 Soil 78 1.8e+003 1000 Sediment 4.87 8.1e+003 0 Persistence Time: 1.11e+003 hr
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