Try beta.chemspider
- 2 of 2 defined stereocentres
(9aR,12aS)-4,5,6,7,9,9a,10,11,12,12a-Decahydrocyclopenta[c][1,4]diazepino[6,7,1-ij]quinoline
c1cc2c3c(c1)[C@H]4CCC[C@H]4CN3CCNC2
InChI=1S/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2/t12-,13-/m0/s1
NPTIPEQJIDTVKR-STQMWFEESA-N
CSID:9696609, http://www.chemspider.com/Chemical-Structure.9696609.html (accessed 10:29, May 11, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.21 (Adapted Stein & Brown method) Melting Pt (deg C): 123.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-005 (Modified Grain method) Subcooled liquid VP: 0.000162 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): 396.5 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1042.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.27E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.273E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -6.591 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6421 Biowin2 (Non-Linear Model) : 0.3166 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3894 (weeks-months) Biowin4 (Primary Survey Model) : 3.2050 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0713 Biowin6 (MITI Non-Linear Model): 0.0322 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1171 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): 0.0216 Pa (0.000162 mm Hg) Log Koa (Koawin est ): 9.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000139 Octanol/air (Koa) model: 0.0024 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00499 Mackay model : 0.011 Octanol/air (Koa) model: 0.161 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 310.6402 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.791 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00799 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6815 Log Koc: 3.833 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 = 1.917 (BCF = 82.53) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 6.27E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.411E+005 hours (5879 days) Half-Life from Model Lake : 1.539E+006 hours (6.414E+004 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 0.0208 0.826 1000 Water 15.4 900 1000 Soil 83.7 1.8e+003 1000 Sediment 0.883 8.1e+003 0 Persistence Time: 1.29e+003 hr
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