Try beta.chemspider
- 1 of 2 defined stereocentres
Methyl (3R)-2-(cyclohexylacetyl)-1-(4-isopropylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate
CC(C)c1ccc(cc1)C2c3c(c4ccccc4[nH]3)C[C@@H](N2C(=O)CC5CCCCC5)C(=O)OC
InChI=1S/C30H36N2O3/c1-19(2)21-13-15-22(16-14-21)29-28-24(23-11-7-8-12-25(23)31-28)18-26(30(34)35-3)32(29)27(33)17-20-9-5-4-6-10-20/h7-8,11-16,19-20,26,29,31H,4-6,9-10,17-18H2,1-3H3/t26-,29?/m1/s1
GTKNEUSSNIQRLP-QZWVJJBASA-N
CSID:17464434, http://www.chemspider.com/Chemical-Structure.17464434.html (accessed 11:11, Apr 26, 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) = 7.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.77 (Adapted Stein & Brown method) Melting Pt (deg C): 267.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.49E-014 (Modified Grain method) Subcooled liquid VP: 2.53E-011 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): 0.0003914 log Kow used: 7.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016639 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.27E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.723E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.54 (KowWin est) Log Kaw used: -12.591 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0162 Biowin2 (Non-Linear Model) : 0.9855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0910 (months ) Biowin4 (Primary Survey Model) : 3.4632 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0589 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2273 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): 3.37E-009 Pa (2.53E-011 mm Hg) Log Koa (Koawin est ): 20.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 889 Octanol/air (Koa) model: 3.32E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.5680 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.905E+007 Log Koc: 7.280 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.073 (BCF = 1.184e+004) log Kow used: 7.54 (estimated) Volatilization from Water: Henry LC: 6.27E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.03E+011 hours (8.459E+009 days) Half-Life from Model Lake : 2.215E+012 hours (9.228E+010 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.000824 1.01 1000 Water 1.21 1.44e+003 1000 Soil 41.4 2.88e+003 1000 Sediment 57.4 1.3e+004 0 Persistence Time: 6.05e+003 hr
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