Try beta.chemspider
- Charge
1,2,4-Trimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
C[n+]1cc2c(c3c1c4cc5c(cc4cc3)OCO5)c(cc(c2OC)OC)OC
InChI=1S/C22H20NO5/c1-23-10-15-20(18(24-2)9-19(25-3)22(15)26-4)13-6-5-12-7-16-17(28-11-27-16)8-14(12)21(13)23/h5-10H,11H2,1-4H3/q+1
LZJHNXHYKRKCDZ-UHFFFAOYSA-N
CSID:391830, http://www.chemspider.com/Chemical-Structure.391830.html (accessed 03:29, Apr 28, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.53 (Adapted Stein & Brown method) Melting Pt (deg C): 227.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-011 (Modified Grain method) Subcooled liquid VP: 4.09E-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): 0.02424 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.026693 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.587E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -11.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5696 Biowin2 (Non-Linear Model) : 0.2163 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2730 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9851 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6332 Biowin6 (MITI Non-Linear Model): 0.3208 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7153 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): 5.45E-007 Pa (4.09E-009 mm Hg) Log Koa (Koawin est ): 16.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.5 Octanol/air (Koa) model: 1.21E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.8126 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.964E+006 Log Koc: 6.598 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 = 3.019 (BCF = 1044) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 3.37E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.38E+010 hours (1.408E+009 days) Half-Life from Model Lake : 3.687E+011 hours (1.536E+010 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 1.65e-005 1.25 1000 Water 3.17 4.32e+003 1000 Soil 86.3 8.64e+003 1000 Sediment 10.5 3.89e+004 0 Persistence Time: 9.08e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight