2,3,3a,4,5,7,12b,12c-Octahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diyl diacetate
CC(=O)OC1CC2CCN3C2C(C1OC(=O)C)c4cc5c(cc4C3)OCO5
InChI=1S/C20H23NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h6-7,12,17-20H,3-5,8-9H2,1-2H3
IUKYXZADSGGCJJ-UHFFFAOYSA-N
CSID:470918, http://www.chemspider.com/Chemical-Structure.470918.html (accessed 16:13, Apr 19, 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) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.41 (Adapted Stein & Brown method) Melting Pt (deg C): 151.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-007 (Modified Grain method) Subcooled liquid VP: 2.96E-006 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): 2752 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 271.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.96E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.739E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (KowWin est) Log Kaw used: -12.613 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5516 Biowin2 (Non-Linear Model) : 0.9537 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2557 (weeks-months) Biowin4 (Primary Survey Model) : 3.4763 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4781 Biowin6 (MITI Non-Linear Model): 0.1025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7353 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): 0.000395 Pa (2.96E-006 mm Hg) Log Koa (Koawin est ): 14.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0076 Octanol/air (Koa) model: 26.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.215 Mackay model : 0.378 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.2203 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.205 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 363.3 Log Koc: 2.560 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.027E-002 L/mol-sec Kb Half-Life at pH 8: 133.092 days Kb Half-Life at pH 7: 3.644 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.393 (BCF = 2.47) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 5.96E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.901E+011 hours (7.92E+009 days) Half-Life from Model Lake : 2.074E+012 hours (8.64E+010 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 9.33e-008 4.41 1000 Water 34.4 900 1000 Soil 65.5 1.8e+003 1000 Sediment 0.0834 8.1e+003 0 Persistence Time: 1.16e+003 hr
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