Try beta.chemspider
- 1 of 1 defined stereocentres
(3aS)-11-Methyl-4-(3-phenoxybenzyl)-1,2,3,3a,4,5,6,7-octahydro[1,4]diazepino[3,2,1-jk]carbazole
Cc1ccc2c(c1)c3c4n2CCCN([C@H]4CCC3)Cc5cccc(c5)Oc6ccccc6
InChI=1S/C29H30N2O/c1-21-14-15-27-26(18-21)25-12-6-13-28-29(25)31(27)17-7-16-30(28)20-22-8-5-11-24(19-22)32-23-9-3-2-4-10-23/h2-5,8-11,14-15,18-19,28H,6-7,12-13,16-17,20H2,1H3/t28-/m0/s1
IAYPABUVDFJRGX-NDEPHWFRSA-N
CSID:1690770, http://www.chemspider.com/Chemical-Structure.1690770.html (accessed 13:16, Jun 14, 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) = 7.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.87 (Adapted Stein & Brown method) Melting Pt (deg C): 238.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.05E-012 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 0.006102 log Kow used: 7.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0009166 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.602E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.69 (KowWin est) Log Kaw used: -9.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.074 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7104 Biowin2 (Non-Linear Model) : 0.4967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8247 (months ) Biowin4 (Primary Survey Model) : 2.8950 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3171 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0556 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): 1.37E-007 Pa (1.03E-009 mm Hg) Log Koa (Koawin est ): 17.074 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.8 Octanol/air (Koa) model: 2.91E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 331.3815 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.239 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.706E+007 Log Koc: 7.987 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 = 3.863 (BCF = 7300) log Kow used: 7.69 (estimated) Volatilization from Water: Henry LC: 1.01E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.192E+008 hours (4.965E+006 days) Half-Life from Model Lake : 1.3E+009 hours (5.417E+007 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00608 0.775 1000 Water 1.37 1.44e+003 1000 Soil 32.7 2.88e+003 1000 Sediment 65.9 1.3e+004 0 Persistence Time: 4.94e+003 hr
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