Try beta.chemspider
11-(4-Isopropylphenyl)-8,8-dimethyl-2,3,7,8,9,11-hexahydro[1,4]dioxino[2,3-b]acridin-10(6H)-one
CC(C)c1ccc(cc1)C2c3cc4c(cc3NC5=C2C(=O)CC(C5)(C)C)OCCO4
InChI=1S/C26H29NO3/c1-15(2)16-5-7-17(8-6-16)24-18-11-22-23(30-10-9-29-22)12-19(18)27-20-13-26(3,4)14-21(28)25(20)24/h5-8,11-12,15,24,27H,9-10,13-14H2,1-4H3
NVLNXMCRJGSDOG-UHFFFAOYSA-N
CSID:12548498, http://www.chemspider.com/Chemical-Structure.12548498.html (accessed 08:38, May 12, 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) = 6.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.50 (Adapted Stein & Brown method) Melting Pt (deg C): 224.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.84E-011 (Modified Grain method) Subcooled liquid VP: 6.55E-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): 0.01429 log Kow used: 6.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0028567 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.798E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5177 Biowin2 (Non-Linear Model) : 0.2398 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6719 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9987 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0401 Biowin6 (MITI Non-Linear Model): 0.0147 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3455 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): 8.73E-007 Pa (6.55E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.44 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.4654 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.567 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.355E+004 Log Koc: 4.803 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 = 4.087 (BCF = 1.221e+004) log Kow used: 6.22 (estimated) Volatilization from Water: Henry LC: 1.8E-009 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 6.54E+005 hours (2.725E+004 days) Half-Life from Model Lake : 7.135E+006 hours (2.973E+005 days) Removal In Wastewater Treatment: Total removal: 92.90 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.12 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 0.00528 1.13 1000 Water 1.27 4.32e+003 1000 Soil 45.4 8.64e+003 1000 Sediment 53.3 3.89e+004 0 Persistence Time: 9.6e+003 hr
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