Try beta.chemspider
- 3 of 3 defined stereocentres
1-Methylyohimban
Cn1c2ccccc2c3c1[C@@H]4C[C@@H]5CCCC[C@H]5CN4CC3
InChI=1S/C20H26N2/c1-21-18-9-5-4-8-16(18)17-10-11-22-13-15-7-3-2-6-14(15)12-19(22)20(17)21/h4-5,8-9,14-15,19H,2-3,6-7,10-13H2,1H3/t14-,15-,19-/m0/s1
SNMPZBCEJSLAEK-DOXZYTNZSA-N
CSID:222341, http://www.chemspider.com/Chemical-Structure.222341.html (accessed 04:35, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.01 (Adapted Stein & Brown method) Melting Pt (deg C): 160.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-007 (Modified Grain method) Subcooled liquid VP: 4.74E-006 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): 12.34 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4199 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.11E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.059E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -6.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.267 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4568 Biowin2 (Non-Linear Model) : 0.0563 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2188 (months ) Biowin4 (Primary Survey Model) : 3.0664 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1179 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5500 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): 0.000632 Pa (4.74E-006 mm Hg) Log Koa (Koawin est ): 11.267 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00475 Octanol/air (Koa) model: 0.0454 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.146 Mackay model : 0.275 Octanol/air (Koa) model: 0.784 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 265.1299 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.047 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.017E+006 Log Koc: 6.007 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 = 2.941 (BCF = 872.9) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 7.11E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.413E+005 hours (5888 days) Half-Life from Model Lake : 1.542E+006 hours (6.423E+004 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 0.0142 0.968 1000 Water 9.27 1.44e+003 1000 Soil 75.2 2.88e+003 1000 Sediment 15.5 1.3e+004 0 Persistence Time: 2.31e+003 hr
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