Try beta.chemspider
5-Methoxy-13-methyl-13,14-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine
CN1Cc2c(c(cc3c2OCO3)OC)-c4c1c5cc6c(cc5cc4)OCO6
InChI=1S/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3
JPXUJRDPZQUCNV-UHFFFAOYSA-N
CSID:389488, http://www.chemspider.com/Chemical-Structure.389488.html (accessed 04:14, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.39 (Adapted Stein & Brown method) Melting Pt (deg C): 211.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-010 (Modified Grain method) Subcooled liquid VP: 3.01E-008 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): 0.3783 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.088529 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.942E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -12.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.633 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5491 Biowin2 (Non-Linear Model) : 0.7641 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8980 (months ) Biowin4 (Primary Survey Model) : 3.3328 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3513 Biowin6 (MITI Non-Linear Model): 0.0653 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6676 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): 4.01E-006 Pa (3.01E-008 mm Hg) Log Koa (Koawin est ): 15.633 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.748 Octanol/air (Koa) model: 1.05E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.1562 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.597 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.015E+004 Log Koc: 4.006 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 = 2.020 (BCF = 104.8) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 1.93E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.791E+010 hours (2.413E+009 days) Half-Life from Model Lake : 6.317E+011 hours (2.632E+010 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 3.91e-006 1.19 1000 Water 9.15 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.849 1.3e+004 0 Persistence Time: 2.84e+003 hr
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