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1-(1H-Indol-3-yl)-1,2,3-propanetriol
c1ccc2c(c1)c(c[nH]2)C(C(CO)O)O
InChI=1S/C11H13NO3/c13-6-10(14)11(15)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-15H,6H2
XINKZRRAVQNCLX-UHFFFAOYSA-N
CSID:167393, http://www.chemspider.com/Chemical-Structure.167393.html (accessed 19:03, 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) = 0.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.97 (Adapted Stein & Brown method) Melting Pt (deg C): 155.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.92E-010 (Modified Grain method) Subcooled liquid VP: 1.27E-008 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): 3.685e+004 log Kow used: 0.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.380E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.04 (KowWin est) Log Kaw used: -11.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1251 Biowin2 (Non-Linear Model) : 0.9683 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2211 (weeks ) Biowin4 (Primary Survey Model) : 3.9371 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6091 Biowin6 (MITI Non-Linear Model): 0.6788 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6505 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.69E-006 Pa (1.27E-008 mm Hg) Log Koa (Koawin est ): 11.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77 Octanol/air (Koa) model: 0.0782 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 0.862 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.0652 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.575 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.08 Log Koc: 1.433 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 = 0.500 (BCF = 3.162) log Kow used: 0.04 (estimated) Volatilization from Water: Henry LC: 8.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.001E+010 hours (4.171E+008 days) Half-Life from Model Lake : 1.092E+011 hours (4.55E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000155 1.15 1000 Water 38.4 360 1000 Soil 61.5 720 1000 Sediment 0.071 3.24e+003 0 Persistence Time: 582 hr
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