Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(1S)-1-(3,5-Dichloro-2-hydroxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-beta-carbolin-2-ium
Clc1cc(c(O)c(Cl)c1)[C@H]4c3c(c2c(ccc(OC)c2)n3)CC[NH2+]4
InChI=1S/C18H16Cl2N2O2/c1-24-10-2-3-15-12(8-10)11-4-5-21-16(17(11)22-15)13-6-9(19)7-14(20)18(13)23/h2-3,6-8,16,21-23H,4-5H2,1H3/p+1/t16-/m0/s1
LJMWUTCOZPWNMC-INIZCTEOSA-O
CSID:5353976, http://www.chemspider.com/Chemical-Structure.5353976.html (accessed 16:47, Aug 1, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.48 (Adapted Stein & Brown method) Melting Pt (deg C): 220.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.52E-012 (Modified Grain method) Subcooled liquid VP: 1.18E-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): 51.66 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.018 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.808E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -14.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6660 Biowin2 (Non-Linear Model) : 0.2081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9311 (months ) Biowin4 (Primary Survey Model) : 3.0845 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0677 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2979 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): 1.57E-007 Pa (1.18E-009 mm Hg) Log Koa (Koawin est ): 19.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.1 Octanol/air (Koa) model: 3.25E+006 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 = 295.4204 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.068 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 7.745E+005 Log Koc: 5.889 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 = 2.134 (BCF = 136.1) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 2.93E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.808E+013 hours (1.587E+012 days) Half-Life from Model Lake : 4.155E+014 hours (1.731E+013 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 1.47e-007 0.869 1000 Water 8.22 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 4 1.3e+004 0 Persistence Time: 2.98e+003 hr
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