Try beta.chemspider
- 1 of 3 defined stereocentres
(5aS)-10-Phenyl-6,7,8,9,9a,10,11,12,13,14-decahydro-5H-benzimidazo[2,1-e]acridine
c1ccc(cc1)C2C3CCCC[C@@]34Nc5ccccc5N4C6=C2CCCC6
InChI=1S/C25H28N2/c1-2-10-18(11-3-1)24-19-12-4-6-15-22(19)27-23-16-7-5-14-21(23)26-25(27)17-9-8-13-20(24)25/h1-3,5,7,10-11,14,16,20,24,26H,4,6,8-9,12-13,15,17H2/t20?,24?,25-/m0/s1
NMMJJAVXQBYOHO-VZTJNBFISA-N
CSID:17475000, http://www.chemspider.com/Chemical-Structure.17475000.html (accessed 21:17, Jul 7, 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) = 7.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.23 (Adapted Stein & Brown method) Melting Pt (deg C): 200.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-009 (Modified Grain method) Subcooled liquid VP: 1.29E-007 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): 0.001725 log Kow used: 7.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0026792 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.004E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.63 (KowWin est) Log Kaw used: -4.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.644 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1376 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7566 (months ) Biowin4 (Primary Survey Model) : 2.7199 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2889 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4935 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): 1.72E-005 Pa (1.29E-007 mm Hg) Log Koa (Koawin est ): 11.644 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.174 Octanol/air (Koa) model: 0.108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.863 Mackay model : 0.933 Octanol/air (Koa) model: 0.896 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.7133 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.170 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 0.898 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.892E+006 Log Koc: 6.590 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 = 3.947 (BCF = 8852) log Kow used: 7.63 (estimated) Volatilization from Water: Henry LC: 2.37E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 468.4 hours (19.52 days) Half-Life from Model Lake : 5268 hours (219.5 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.00462 0.46 1000 Water 1.43 1.44e+003 1000 Soil 30.1 2.88e+003 1000 Sediment 68.4 1.3e+004 0 Persistence Time: 4.67e+003 hr
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