Try beta.chemspider
- 2 of 2 defined stereocentres
(1S)-6-Methyl-N-[(1R)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
Cc1ccc2c(c1)c3c([nH]2)[C@H](CCC3)N[C@H](C)c4ccccc4
InChI=1S/C21H24N2/c1-14-11-12-19-18(13-14)17-9-6-10-20(21(17)23-19)22-15(2)16-7-4-3-5-8-16/h3-5,7-8,11-13,15,20,22-23H,6,9-10H2,1-2H3/t15-,20+/m1/s1
KCWLEYXMVGFASS-QRWLVFNGSA-N
CSID:1135804, http://www.chemspider.com/Chemical-Structure.1135804.html (accessed 14:52, Jun 16, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.39 (Adapted Stein & Brown method) Melting Pt (deg C): 181.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-008 (Modified Grain method) Subcooled liquid VP: 4.29E-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): 3.815 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.5973 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.071E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -9.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9939 Biowin2 (Non-Linear Model) : 0.9398 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4232 (weeks-months) Biowin4 (Primary Survey Model) : 3.3196 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0884 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2789 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): 5.72E-005 Pa (4.29E-007 mm Hg) Log Koa (Koawin est ): 14.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0524 Octanol/air (Koa) model: 48.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.655 Mackay model : 0.808 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 312.1378 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.672 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.193E+006 Log Koc: 6.341 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 = 3.348 (BCF = 2229) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 2.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.561E+007 hours (1.9E+006 days) Half-Life from Model Lake : 4.975E+008 hours (2.073E+007 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.000427 0.822 1000 Water 6.82 900 1000 Soil 66.1 1.8e+003 1000 Sediment 27 8.1e+003 0 Persistence Time: 2.45e+003 hr
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