Try beta.chemspider
2-Chloro-4-[(2-ethyl-1-piperidinyl)methyl]-3-hydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
CCC1CCCCN1Cc2c(c(cc3c2oc(=O)c4c3CCCC4)Cl)O
InChI=1S/C21H26ClNO3/c1-2-13-7-5-6-10-23(13)12-17-19(24)18(22)11-16-14-8-3-4-9-15(14)21(25)26-20(16)17/h11,13,24H,2-10,12H2,1H3
LGEMGRJHQBCNPF-UHFFFAOYSA-N
CSID:4711145, http://www.chemspider.com/Chemical-Structure.4711145.html (accessed 20:21, Apr 26, 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.04 (Adapted Stein & Brown method) Melting Pt (deg C): 219.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-011 (Modified Grain method) Subcooled liquid VP: 1.46E-009 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): 2.427 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.813 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.527E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -10.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.040 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4709 Biowin2 (Non-Linear Model) : 0.1709 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1037 (months ) Biowin4 (Primary Survey Model) : 3.1207 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0958 Biowin6 (MITI Non-Linear Model): 0.0142 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4655 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): 1.95E-007 Pa (1.46E-009 mm Hg) Log Koa (Koawin est ): 16.040 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.4 Octanol/air (Koa) model: 2.69E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.6053 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.785 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.362E+005 Log Koc: 5.640 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 = 3.662 (BCF = 4588) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 1.02E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.113E+009 hours (4.637E+007 days) Half-Life from Model Lake : 1.214E+010 hours (5.059E+008 days) Removal In Wastewater Treatment: Total removal: 89.99 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.24 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 0.00156 0.259 1000 Water 3.86 1.44e+003 1000 Soil 51.7 2.88e+003 1000 Sediment 44.4 1.3e+004 0 Persistence Time: 3.9e+003 hr
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