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1-Phenylcyclopentanecarbaldehyde
C1CCC(C1)(C=O)C2=CC=CC=C2
InChI=1S/C12H14O/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2
KZCVVVIPPHGCOH-UHFFFAOYSA-N
CSID:9270266, http://www.chemspider.com/Chemical-Structure.9270266.html (accessed 02:52, Jul 8, 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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 270.81 (Adapted Stein & Brown method) Melting Pt (deg C): 49.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00537 (Modified Grain method) Subcooled liquid VP: 0.00906 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): 92.29 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 299.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.50E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.334E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -3.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.793 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8934 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6463 (weeks-months) Biowin4 (Primary Survey Model) : 3.6444 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7928 Biowin6 (MITI Non-Linear Model): 0.8989 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1146 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): 1.21 Pa (0.00906 mm Hg) Log Koa (Koawin est ): 6.793 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.48E-006 Octanol/air (Koa) model: 1.52E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.97E-005 Mackay model : 0.000199 Octanol/air (Koa) model: 0.000122 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.5993 E-12 cm3/molecule-sec Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.937 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000144 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 648.8 Log Koc: 2.812 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 = 1.828 (BCF = 67.26) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 7.5E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 104.4 hours (4.35 days) Half-Life from Model Lake : 1250 hours (52.06 days) Removal In Wastewater Treatment: Total removal: 9.28 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.74 percent Total to Air: 0.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.344 7.87 1000 Water 18.2 900 1000 Soil 80.7 1.8e+003 1000 Sediment 0.785 8.1e+003 0 Persistence Time: 1.03e+003 hr
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