Try beta.chemspider
2-[3-(Dimethylamino)propyl]-6,7-dimethyl-1-(3-propoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CCCOc1cccc(c1)C2c3c(=O)c4cc(c(cc4oc3C(=O)N2CCCN(C)C)C)C
InChI=1S/C27H32N2O4/c1-6-13-32-20-10-7-9-19(16-20)24-23-25(30)21-14-17(2)18(3)15-22(21)33-26(23)27(31)29(24)12-8-11-28(4)5/h7,9-10,14-16,24H,6,8,11-13H2,1-5H3
XKKZRMOIOVRMEB-UHFFFAOYSA-N
CSID:12025000, http://www.chemspider.com/Chemical-Structure.12025000.html (accessed 23:42, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.93 (Adapted Stein & Brown method) Melting Pt (deg C): 256.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-013 (Modified Grain method) Subcooled liquid VP: 1E-010 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): 0.1931 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19033 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.986E-013 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) : 0.9189 Biowin2 (Non-Linear Model) : 0.9093 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6105 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1130 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2984 Biowin6 (MITI Non-Linear Model): 0.0433 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2343 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): 1.33E-008 Pa (1E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 225 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 244.6573 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.16E+005 Log Koc: 5.065 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 = 2.813 (BCF = 650.4) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 8.99E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.38E+009 hours (5.75E+007 days) Half-Life from Model Lake : 1.505E+010 hours (6.272E+008 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 0.00662 1.05 1000 Water 4.89 4.32e+003 1000 Soil 86.5 8.64e+003 1000 Sediment 8.59 3.89e+004 0 Persistence Time: 5.76e+003 hr
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