Try beta.chemspider
4a,6,7,10-Tetramethyl-1,2,3,4,4a,10b-hexahydrophenanthridine
Cc1ccc(c2c1C3CCCCC3(N=C2C)C)C
InChI=1S/C17H23N/c1-11-8-9-12(2)16-14-7-5-6-10-17(14,4)18-13(3)15(11)16/h8-9,14H,5-7,10H2,1-4H3
QMHZSZREDKYWKJ-UHFFFAOYSA-N
CSID:4462786, http://www.chemspider.com/Chemical-Structure.4462786.html (accessed 23:25, Apr 25, 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) = 7.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.15 (Adapted Stein & Brown method) Melting Pt (deg C): 113.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-005 (Modified Grain method) Subcooled liquid VP: 0.00033 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): 0.01252 log Kow used: 7.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010825 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.60E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.134E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.40 (KowWin est) Log Kaw used: -1.640 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.040 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6127 Biowin2 (Non-Linear Model) : 0.3987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2291 (months ) Biowin4 (Primary Survey Model) : 3.1405 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2310 Biowin6 (MITI Non-Linear Model): 0.1255 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1531 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): 0.044 Pa (0.00033 mm Hg) Log Koa (Koawin est ): 9.040 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.82E-005 Octanol/air (Koa) model: 0.000269 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00246 Mackay model : 0.00542 Octanol/air (Koa) model: 0.0211 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.9537 E-12 cm3/molecule-sec Half-Life = 0.397 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.762 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00394 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.091E+004 Log Koc: 4.851 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 = 4.255 (BCF = 1.801e+004) log Kow used: 7.40 (estimated) Volatilization from Water: Henry LC: 0.00056 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.21 hours Half-Life from Model Lake : 165.3 hours (6.887 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0896 9.52 1000 Water 1.46 1.44e+003 1000 Soil 30.3 2.88e+003 1000 Sediment 68.1 1.3e+004 0 Persistence Time: 4.57e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight