1-[4-Hydroxy-3-methoxy-2-methyl-6-(3-methyl-2-buten-1-yl)-9H-carbazol-1-yl]-1,2-propanediol
Cc1c(c2c(c3cc(ccc3[nH]2)CC=C(C)C)c(c1OC)O)C(C(C)O)O
InChI=1S/C22H27NO4/c1-11(2)6-7-14-8-9-16-15(10-14)18-19(23-16)17(20(25)13(4)24)12(3)22(27-5)21(18)26/h6,8-10,13,20,23-26H,7H2,1-5H3
SALJSBDYICZFIP-UHFFFAOYSA-N
CSID:112227, http://www.chemspider.com/Chemical-Structure.112227.html (accessed 09:12, Apr 20, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.92 (Adapted Stein & Brown method) Melting Pt (deg C): 244.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-015 (Modified Grain method) Subcooled liquid VP: 3.69E-013 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): 0.07274 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.247 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.44E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.023E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -15.653 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2462 Biowin2 (Non-Linear Model) : 0.9867 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5512 (weeks-months) Biowin4 (Primary Survey Model) : 3.5533 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1525 Biowin6 (MITI Non-Linear Model): 0.0291 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0559 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): 4.92E-011 Pa (3.69E-013 mm Hg) Log Koa (Koawin est ): 19.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.1E+004 Octanol/air (Koa) model: 2.42E+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 = 306.3623 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.137 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 5301 Log Koc: 3.724 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 = 1.988 (BCF = 97.26) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 5.44E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.069E+014 hours (8.62E+012 days) Half-Life from Model Lake : 2.257E+015 hours (9.403E+013 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 0.000149 0.363 1000 Water 10.4 900 1000 Soil 84.1 1.8e+003 1000 Sediment 5.42 8.1e+003 0 Persistence Time: 1.93e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight