Try beta.chemspider
- 1 of 1 defined stereocentres
(6aR)-6,10-Dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CC1=CC2=C(C[C@@H]3C4=C(CCN3C)C=CC=C24)C=C1
InChI=1S/C18H19N/c1-12-6-7-14-11-17-18-13(8-9-19(17)2)4-3-5-15(18)16(14)10-12/h3-7,10,17H,8-9,11H2,1-2H3/t17-/m1/s1
VUYKJMZDCAQKIO-QGZVFWFLSA-N
CSID:8167847, http://www.chemspider.com/Chemical-Structure.8167847.html (accessed 16:05, Apr 24, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.15 (Adapted Stein & Brown method) Melting Pt (deg C): 138.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-006 (Modified Grain method) Subcooled liquid VP: 3.5E-005 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): 4.097 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5556 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.92E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.034E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -5.616 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5876 Biowin2 (Non-Linear Model) : 0.2643 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1688 (months ) Biowin4 (Primary Survey Model) : 2.9944 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1248 Biowin6 (MITI Non-Linear Model): 0.0146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5932 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): 0.00467 Pa (3.5E-005 mm Hg) Log Koa (Koawin est ): 9.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000643 Octanol/air (Koa) model: 0.00198 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0227 Mackay model : 0.0489 Octanol/air (Koa) model: 0.137 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.4766 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.039 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0358 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.453E+005 Log Koc: 5.162 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 = 2.603 (BCF = 400.6) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 5.92E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.562E+004 hours (650.8 days) Half-Life from Model Lake : 1.705E+005 hours (7105 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.0461 2.08 1000 Water 11.9 1.44e+003 1000 Soil 80.9 2.88e+003 1000 Sediment 7.16 1.3e+004 0 Persistence Time: 1.87e+003 hr
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