2-{[3-(3,6-Dichloro-9H-carbazol-9-yl)-2-hydroxypropyl]amino}-2-(hydroxymethyl)-1,3-propanediol
c1cc2c(cc1Cl)c3cc(ccc3n2CC(CNC(CO)(CO)CO)O)Cl
InChI=1S/C19H22Cl2N2O4/c20-12-1-3-17-15(5-12)16-6-13(21)2-4-18(16)23(17)8-14(27)7-22-19(9-24,10-25)11-26/h1-6,14,22,24-27H,7-11H2
GETQKLUOZMYHGE-UHFFFAOYSA-N
CSID:12255851, http://www.chemspider.com/Chemical-Structure.12255851.html (accessed 04:54, Mar 29, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.29 (Adapted Stein & Brown method) Melting Pt (deg C): 256.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.42E-017 (Modified Grain method) Subcooled liquid VP: 1.47E-014 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): 11.05 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2119e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.86E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.175E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -15.552 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.192 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5855 Biowin2 (Non-Linear Model) : 0.0052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0700 (months ) Biowin4 (Primary Survey Model) : 3.0404 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4012 Biowin6 (MITI Non-Linear Model): 0.0222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2777 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): 1.96E-012 Pa (1.47E-014 mm Hg) Log Koa (Koawin est ): 18.192 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E+006 Octanol/air (Koa) model: 3.82E+005 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 = 161.1361 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.797 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 : 2031 Log Koc: 3.308 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 = 0.686 (BCF = 4.854) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 6.86E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.735E+014 hours (7.23E+012 days) Half-Life from Model Lake : 1.893E+015 hours (7.887E+013 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 0.00368 1.59 1000 Water 13.6 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 0.153 1.3e+004 0 Persistence Time: 2.35e+003 hr
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